(3Z)-6-chloro-3-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 223987
• Molecular Formular: C18H14ClNO4
• Molecular Mass: 343.76106
• Monoisotopic Mass: 343.06113561
• SMILES: C\1(=C/c2cc3c(c(c2)OC)OCCO3)/C(=O)Nc2c1ccc(c2)Cl
• Canonical SMILES: COc1cc(/C=C/2\C(=O)Nc3c2ccc(c3)Cl)cc2c1OCCO2
• InChI: InChI=1S/C18H14ClNO4/c1-22-15-7-10(8-16-17(15)24-5-4-23-16)6-13-12-3-2-11(19)9-14(12)20-18(13)21/h2-3,6-9H,4-5H2,1H3,(H,20,21)/b13-6-
• InChIKey: RXIIUPXSCAJNEA-MLPAPPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-6-chloro-3-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-6-chloro-3-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-1H-indol-2-one

Database IDs

• PubChem SID: 164279897
• PubChem CID: 49652645

CALCULATED PROPERTIES

• Acid pKa: 11.104027
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.224735
• LogD (pH = 7.4): 3.2246544
• Log P: 3.224736
• Molar Refractivity: 91.9567 cm^3
• Polarizability: 34.535046 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds