3-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2H-chromen-2-one

• ChemBase ID: 182477
• Molecular Formular: C19H14O4
• Molecular Mass: 306.31206
• Monoisotopic Mass: 306.08920893
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C19H14O4/c1-22-15-9-6-13(7-10-15)8-11-17(20)16-12-14-4-2-3-5-18(14)23-19(16)21/h2-12H,1H3/b11-8+
• InChIKey: UHUUIRMSWGIDOP-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-2H-chromen-2-one
• IUPAC Traditional name: 3-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]chromen-2-one

Database IDs

• PubChem SID: 164238387
• PubChem CID: 5831480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.901989
• LogD (pH = 7.4): 3.901989
• Log P: 3.901989
• Molar Refractivity: 88.0534 cm^3
• Polarizability: 33.23465 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds