(2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 198918
• Molecular Formular: C24H16O7
• Molecular Mass: 416.37964
• Monoisotopic Mass: 416.08960285
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H16O7/c1-27-16-4-2-3-14(9-16)10-22-23(25)18-7-6-17(12-20(18)31-22)30-24(26)15-5-8-19-21(11-15)29-13-28-19/h2-12H,13H2,1H3/b22-10-
• InChIKey: CXRGJIRUWWEJSO-YVNNLAQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: (2Z)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164254828
• PubChem CID: 1803192

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.329272
• LogD (pH = 7.4): 4.329272
• Log P: 4.329272
• Molar Refractivity: 111.0793 cm^3
• Polarizability: 42.42663 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds