2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 195399
• Molecular Formular: C25H18O4
• Molecular Mass: 382.40802
• Monoisotopic Mass: 382.12050906
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)/C=C/c1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C)/C=C/c1ccccc1
• InChI: InChI=1S/C25H18O4/c1-17-24(19-10-6-3-7-11-19)25(27)21-14-13-20(16-22(21)28-17)29-23(26)15-12-18-8-4-2-5-9-18/h2-16H,1H3/b15-12+
• InChIKey: HPLSYONXNPVTON-NTCAYCPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenyl-4H-chromen-7-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenylchromen-7-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164251309
• PubChem CID: 1748882

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7396674
• LogD (pH = 7.4): 5.7396674
• Log P: 5.7396674
• Molar Refractivity: 113.1079 cm^3
• Polarizability: 42.812466 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds