3-(5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoic acid|3-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoic acid|3-{5,9-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(8-9-19(23)24)22(25)27-21-13(2)20-17(10-16(12)21)18(11-26-20)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,23,24)

InChIKey

WKCPIBFTVGPWMQ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1

Isomeric Smiles

c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(c2C)occ1c1ccccc1

Calculated Properties

JChem

Acid pKa

4.6450825

H Acceptors

H Donor

LogD (pH = 5.5)

3.4561942

LogD (pH = 7.4)

1.678753

Log P

4.3669705

Molar Refractivity

100.0736

Polarizability

40.67375

Polar Surface Area

76.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoic acid

IUPAC Traditional name

3-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoic acid

IUPAC name

3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoic acid

Names and Identifiers

Registration numbers

PubChem SID

162108125

PubChem CID

1792572

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

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119704