3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]-2H-chromen-2-one

• ChemBase ID: 180777
• Molecular Formular: C20H14O3
• Molecular Mass: 302.32336
• Monoisotopic Mass: 302.09429431
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)/C=C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C20H14O3/c21-18(12-6-4-10-15-8-2-1-3-9-15)17-14-16-11-5-7-13-19(16)23-20(17)22/h1-14H/b10-4+,12-6+
• InChIKey: MAEHLJOAKVDOAR-PHFXQHTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]-2H-chromen-2-one
• IUPAC Traditional name: 3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]chromen-2-one

Database IDs

• PubChem SID: 164236687
• PubChem CID: 1747612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.586876
• LogD (pH = 7.4): 4.586876
• Log P: 4.586876
• Molar Refractivity: 91.9088 cm^3
• Polarizability: 34.177963 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds