(3Z)-6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 224831
• Molecular Formular: C16H12ClNO3
• Molecular Mass: 301.72438
• Monoisotopic Mass: 301.05057093
• SMILES: C\1(=C/c2cc(c(cc2)O)OC)/C(=O)Nc2c1ccc(c2)Cl
• Canonical SMILES: COc1cc(ccc1O)/C=C/1\C(=O)Nc2c1ccc(c2)Cl
• InChI: InChI=1S/C16H12ClNO3/c1-21-15-7-9(2-5-14(15)19)6-12-11-4-3-10(17)8-13(11)18-16(12)20/h2-8,19H,1H3,(H,18,20)/b12-6-
• InChIKey: JBPHRNIKVNCWPR-SDQBBNPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-6-chloro-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one

Database IDs

• PubChem SID: 164280741
• PubChem CID: 962949

CALCULATED PROPERTIES

• Acid pKa: 9.804689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.408017
• LogD (pH = 7.4): 3.406346
• Log P: 3.4080381
• Molar Refractivity: 82.9802 cm^3
• Polarizability: 30.811468 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds