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

• ChemBase ID: 200309
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(OC)ccc1)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C24H18O6/c1-27-17-7-3-5-15(11-17)12-22-23(25)20-10-9-19(14-21(20)30-22)29-24(26)16-6-4-8-18(13-16)28-2/h3-14H,1-2H3/b22-12-
• InChIKey: SBZSIYBMAVXMOO-UUYOSTAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 3-methoxybenzoate
• IUPAC Traditional name: (2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164256219
• PubChem CID: 1757533

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.548367
• LogD (pH = 7.4): 4.548367
• Log P: 4.548367
• Molar Refractivity: 111.7756 cm^3
• Polarizability: 42.458096 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds