(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 201847
• Molecular Formular: C24H19NO7
• Molecular Mass: 433.41016
• Monoisotopic Mass: 433.11615195
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C24H19NO7/c1-28-20-10-15(11-21(29-2)23(20)30-3)24(27)31-16-6-7-17-18(12-16)32-19(22(17)26)9-14-5-4-8-25-13-14/h4-13H,1-3H3/b19-9-
• InChIKey: UNDCCMRCTLKXLI-OCKHKDLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164257757
• PubChem CID: 1762345

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.1191761
• LogD (pH = 7.4): 3.1722913
• Log P: 3.1730235
• Molar Refractivity: 116.0819 cm^3
• Polarizability: 44.113503 Å^3
• Polar Surface Area: 93.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds