CAS 96478-15-8|3-[3-tert-butyl-5-(5-chloro-1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate|2-Methylacrylic acid 3-[3-tert-butyl-5-(5-chlorobe nzotriazol-2-yl)-4-hydroxyphenyl]-...

General Information

Structure

Molecular Formula

C₂₃H₂₆ClN₃O₃

Molecular Mass

427.92384

Exact Mass

427.16626939

Charge

InChI

InChI=1S/C23H26ClN3O3/c1-14(2)22(29)30-10-6-7-15-11-17(23(3,4)5)21(28)20(12-15)27-25-18-9-8-16(24)13-19(18)26-27/h8-9,11-13,28H,1,6-7,10H2,2-5H3

InChIKey

RLWDBZIHAUEHLO-UHFFFAOYSA-N

Canonic Smiles

Clc1ccc2c(c1)nn(n2)c1cc(CCCOC(=O)C(=C)C)cc(c1O)C(C)(C)C

Isomeric Smiles

c1c(ccc2c1nn(n2)c1cc(cc(c1O)C(C)(C)C)CCCOC(=O)C(=C)C)Cl

Calculated Properties

JChem

Acid pKa

9.447547

H Acceptors

H Donor

LogD (pH = 5.5)

6.836251

LogD (pH = 7.4)

6.832435

Log P

6.8363

Molar Refractivity

129.1536

Polarizability

47.206097

Polar Surface Area

77.24

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-[3-tert-butyl-5-(5-chloro-1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate

Synonyms

2-Methylacrylic acid 3-[3-tert-butyl-5-(5-chlorobe nzotriazol-2-yl)-4-hydroxyphenyl]-propyl ester2-Methylacrylic acid 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-propyl ester2-Methylacrylic acid 3-[3-tert-butyl-5-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]-propyl ester

IUPAC name

3-[3-tert-butyl-5-(5-chloro-2H-1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]propyl 2-methylprop-2-enoate

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties

Safety Information

MSDS Link

Download link

Storage Warning

IRRITANT

TSCA Listed

false

Product Information

Empirical Formula (Hill Notation)

C23H26ClN3O3

Purity

97%

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE000087

Other Notes
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Molecule Details

References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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