3-{7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoic acid

• ChemBase ID: 198199
• Molecular Formular: C22H22O6
• Molecular Mass: 382.40648
• Monoisotopic Mass: 382.14163842
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(OC)ccc1)C)CCC(=O)O
• Canonical SMILES: COc1cccc(c1)COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)O
• InChI: InChI=1S/C22H22O6/c1-13-17-7-9-19(27-12-15-5-4-6-16(11-15)26-3)14(2)21(17)28-22(25)18(13)8-10-20(23)24/h4-7,9,11H,8,10,12H2,1-3H3,(H,23,24)
• InChIKey: ZPAXDZKAUQQGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoic acid
• IUPAC Traditional name: 3-{7-[(3-methoxyphenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl}propanoic acid

Database IDs

• PubChem SID: 164254109
• PubChem CID: 1296416

CALCULATED PROPERTIES

• Acid pKa: 3.7977955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2654276
• LogD (pH = 7.4): 0.7063587
• Log P: 3.9697523
• Molar Refractivity: 103.6353 cm^3
• Polarizability: 39.981598 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds