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

• ChemBase ID: 194508
• Molecular Formular: C21H20O6
• Molecular Mass: 368.3799
• Monoisotopic Mass: 368.12598836
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1cc(OC)ccc1)C)CC(=O)O
• Canonical SMILES: COc1cccc(c1)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)O
• InChI: InChI=1S/C21H20O6/c1-12-16-7-8-18(26-11-14-5-4-6-15(9-14)25-3)13(2)20(16)27-21(24)17(12)10-19(22)23/h4-9H,10-11H2,1-3H3,(H,22,23)
• InChIKey: JFYBAEYFENGNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250418
• PubChem CID: 1748060

CALCULATED PROPERTIES

• Acid pKa: 3.6120389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6414405
• LogD (pH = 7.4): 0.18638311
• Log P: 3.5251837
• Molar Refractivity: 99.0343 cm^3
• Polarizability: 38.14501 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds