(2Z)-3-oxo-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1-benzofuran-6-yl acetate

• ChemBase ID: 199457
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: C\1(=C\c2cnccc2)/C(=O)c2c(O1)cc(OC(=O)C)cc2
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)/C2=O
• InChI: InChI=1S/C16H11NO4/c1-10(18)20-12-4-5-13-14(8-12)21-15(16(13)19)7-11-3-2-6-17-9-11/h2-9H,1H3/b15-7-
• InChIKey: JRVXINZESOVHRX-CHHVJCJISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255367
• PubChem CID: 1755476

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5380156
• LogD (pH = 7.4): 1.5911307
• Log P: 1.5918629
• Molar Refractivity: 76.0218 cm^3
• Polarizability: 28.811407 Å^3
• Polar Surface Area: 65.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds