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

• ChemBase ID: 208935
• Molecular Formular: C27H20O6
• Molecular Mass: 440.4441
• Monoisotopic Mass: 440.12598836
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1cc(OC)ccc1)cc2
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1C)/C2=O
• InChI: InChI=1S/C27H20O6/c1-16-19(12-17-6-3-4-9-23(17)31-16)14-25-26(28)22-11-10-21(15-24(22)33-25)32-27(29)18-7-5-8-20(13-18)30-2/h3-16H,1-2H3/b25-14-
• InChIKey: BWWIYKOHPQCDQA-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 3-methoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164264845
• PubChem CID: 16402505

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9733253
• LogD (pH = 7.4): 4.9733253
• Log P: 4.9733253
• Molar Refractivity: 124.3084 cm^3
• Polarizability: 47.01329 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds