3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoic acid|3-(2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoic acid|3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-y...

General Information

Structure

Molecular Formula

C₂₂H₁₈O₅

Molecular Mass

362.37532

Exact Mass

362.11542368

Charge

InChI

InChI=1S/C22H18O5/c1-12-15(8-9-20(23)24)22(25)27-18-11-19-17(10-16(12)18)21(13(2)26-19)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)

InChIKey

FSBPSGLXPOSHDW-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C

Isomeric Smiles

c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)O)C)c2)C)c1ccccc1

Calculated Properties

JChem

Acid pKa

4.5475616

H Acceptors

H Donor

LogD (pH = 5.5)

3.0558825

LogD (pH = 7.4)

1.2829783

Log P

4.05311

Molar Refractivity

100.1821

Polarizability

40.67117

Polar Surface Area

76.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoic acid

Synonyms

3-(2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoic acid

IUPAC name

3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoic acid

Names and Identifiers

Registration numbers

PubChem SID

162107744

PubChem CID

1796064

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119702