(2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

• ChemBase ID: 202044
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: C\1(=C\c2ccccc2)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
• Canonical SMILES: COc1cccc(c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccccc1)/C2=O)OC
• InChI: InChI=1S/C24H18O6/c1-27-18-9-6-10-19(28-2)22(18)24(26)29-16-11-12-17-20(14-16)30-21(23(17)25)13-15-7-4-3-5-8-15/h3-14H,1-2H3/b21-13-
• InChIKey: WLZCRVMKDJFJGM-BKUYFWCQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-(phenylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-(phenylmethylidene)-1-benzofuran-6-yl 2,6-dimethoxybenzoate

Database IDs

• PubChem SID: 164257954
• PubChem CID: 1762926

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: 42.463005 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