(2Z)-2-(2H-chromen-3-ylmethylidene)-3-oxo-2,3-dihydro-1-benzofuran-6-yl 2,6-dimethoxybenzoate

• ChemBase ID: 209738
• Molecular Formular: C27H20O7
• Molecular Mass: 456.4435
• Monoisotopic Mass: 456.12090298
• SMILES: C\1(=C\C2=Cc3c(OC2)cccc3)/C(=O)c2c(O1)cc(OC(=O)c1c(OC)cccc1OC)cc2
• Canonical SMILES: COc1cccc(c1C(=O)Oc1ccc2c(c1)O/C(=C\C1=Cc3c(OC1)cccc3)/C2=O)OC
• InChI: InChI=1S/C27H20O7/c1-30-21-8-5-9-22(31-2)25(21)27(29)33-18-10-11-19-23(14-18)34-24(26(19)28)13-16-12-17-6-3-4-7-20(17)32-15-16/h3-14H,15H2,1-2H3/b24-13-
• InChIKey: GSWZWXTTZSUZIV-CFRMEGHHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265648
• PubChem CID: 1787465

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.399079
• LogD (pH = 7.4): 4.399079
• Log P: 4.399079
• Molar Refractivity: 126.3528 cm^3
• Polarizability: 47.70414 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds