(2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-methylbenzoate

• ChemBase ID: 209041
• Molecular Formular: C27H20O5
• Molecular Mass: 424.4447
• Monoisotopic Mass: 424.13107374
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1ccc(cc1)C)cc2
• Canonical SMILES: Cc1ccc(cc1)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C27H20O5/c1-16-7-9-18(10-8-16)27(29)31-21-11-12-22-24(15-21)32-25(26(22)28)14-20-13-19-5-3-4-6-23(19)30-17(20)2/h3-15,17H,1-2H3/b25-14-
• InChIKey: IGQOEVRXKFJAQC-QFEZKATASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 4-methylbenzoate
• IUPAC Traditional name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl 4-methylbenzoate

Database IDs

• PubChem SID: 164264951
• PubChem CID: 6216695

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.644418
• LogD (pH = 7.4): 5.644418
• Log P: 5.644418
• Molar Refractivity: 122.8864 cm^3
• Polarizability: 46.259556 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds