(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 198643
• Molecular Formular: C23H15NO4
• Molecular Mass: 369.3695
• Monoisotopic Mass: 369.10010797
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)/C=C/c1ccccc1)cc2
• Canonical SMILES: O=C(Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O)/C=C/c1ccccc1
• InChI: InChI=1S/C23H15NO4/c25-22(11-8-16-5-2-1-3-6-16)27-18-9-10-19-20(14-18)28-21(23(19)26)13-17-7-4-12-24-15-17/h1-15H/b11-8+,21-13-
• InChIKey: LIBNOBPQOZJNGI-NNLIIISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: (2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164254553
• PubChem CID: 1753039

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1307807
• LogD (pH = 7.4): 4.183896
• Log P: 4.184628
• Molar Refractivity: 106.438 cm^3
• Polarizability: 40.06395 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds