8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate

• ChemBase ID: 189798
• Molecular Formular: C22H18O6
• Molecular Mass: 378.37472
• Monoisotopic Mass: 378.1103383
• SMILES: c12c(c(OC(=O)/C=C/c3ccc(cc3)OC)ccc1c(cc(=O)o2)C)C(=O)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)Oc1ccc2c(c1C(=O)C)oc(=O)cc2C
• InChI: InChI=1S/C22H18O6/c1-13-12-20(25)28-22-17(13)9-10-18(21(22)14(2)23)27-19(24)11-6-15-4-7-16(26-3)8-5-15/h4-12H,1-3H3/b11-6+
• InChIKey: VDQWYQQPKPFZHC-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-acetyl-4-methyl-2-oxo-2H-chromen-7-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: 8-acetyl-4-methyl-2-oxochromen-7-yl (2E)-3-(4-methoxyphenyl)prop-2-enoate

Database IDs

• PubChem SID: 164245708
• PubChem CID: 1185334

CALCULATED PROPERTIES

• Acid pKa: 14.763146
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6827567
• LogD (pH = 7.4): 3.6827567
• Log P: 3.6827567
• Molar Refractivity: 104.2452 cm^3
• Polarizability: 39.4976 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds