(2E)-3-(2-chlorophenyl)-1-{5-methylidene-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl}prop-2-en-1-one

• ChemBase ID: 214331
• Molecular Formular: C20H16ClNO3
• Molecular Mass: 353.79894
• Monoisotopic Mass: 353.08187106
• SMILES: N1(C(=C)c2c(cc3c(c2)OCO3)CC1)C(=O)/C=C/c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1=C)cc1c(c2)OCO1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C20H16ClNO3/c1-13-16-11-19-18(24-12-25-19)10-15(16)8-9-22(13)20(23)7-6-14-4-2-3-5-17(14)21/h2-7,10-11H,1,8-9,12H2/b7-6+
• InChIKey: TVVHYYGJMDIVMQ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-1-{5-methylidene-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-1-{5-methylidene-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164270241
• PubChem CID: 6221946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9883413
• LogD (pH = 7.4): 3.9883413
• Log P: 3.9883413
• Molar Refractivity: 97.9321 cm^3
• Polarizability: 37.28136 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds