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

• ChemBase ID: 210018
• Molecular Formular: C27H18O7
• Molecular Mass: 454.42762
• Monoisotopic Mass: 454.10525292
• SMILES: C\1(=C\C2=Cc3c(OC2C)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1cc3c(OCO3)cc1)cc2
• Canonical SMILES: CC1Oc2ccccc2C=C1/C=C/1\Oc2c(C1=O)ccc(c2)OC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H18O7/c1-15-18(10-16-4-2-3-5-21(16)32-15)12-25-26(28)20-8-7-19(13-23(20)34-25)33-27(29)17-6-9-22-24(11-17)31-14-30-22/h2-13,15H,14H2,1H3/b25-12-
• InChIKey: DGCBKVTWLWOLGI-ROTLSHHCSA-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 2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: (2Z)-2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl 2H-1,3-benzodioxole-5-carboxylate

Database IDs

• PubChem SID: 164265928
• PubChem CID: 16403069

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.75423
• LogD (pH = 7.4): 4.75423
• Log P: 4.75423
• Molar Refractivity: 123.6121 cm^3
• Polarizability: 46.974323 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds