3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-methylpropanoate

• ChemBase ID: 223679
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)C(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OC(=O)C(C)C
• InChI: InChI=1S/C20H18O5/c1-12(2)19(21)24-16-9-6-14-10-17(20(22)25-18(14)11-16)13-4-7-15(23-3)8-5-13/h4-12H,1-3H3
• InChIKey: ICSNKYVXOCZNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-methylpropanoate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-oxochromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164279589
• PubChem CID: 7198327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1445594
• LogD (pH = 7.4): 4.1445594
• Log P: 4.1445594
• Molar Refractivity: 92.7977 cm^3
• Polarizability: 35.983955 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds