(4E)-4-[(4-methoxyphenyl)methylidene]-3,4-dihydro-1H-2-benzopyran-1,3-dione

• ChemBase ID: 181693
• Molecular Formular: C17H12O4
• Molecular Mass: 280.27478
• Monoisotopic Mass: 280.07355886
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)OC(=O)c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)/C=C\1/C(=O)OC(=O)c2c1cccc2
• InChI: InChI=1S/C17H12O4/c1-20-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(18)21-17(15)19/h2-10H,1H3/b15-10+
• InChIKey: ZILJDWATZLTEPU-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-4-[(4-methoxyphenyl)methylidene]-3,4-dihydro-1H-2-benzopyran-1,3-dione
• IUPAC Traditional name: (4E)-4-[(4-methoxyphenyl)methylidene]-2-benzopyran-1,3-dione

Database IDs

• PubChem SID: 164237603
• PubChem CID: 5930466

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.671591
• LogD (pH = 7.4): 3.671591
• Log P: 3.671591
• Molar Refractivity: 78.026 cm^3
• Polarizability: 29.77842 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds