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

• ChemBase ID: 215301
• Molecular Formular: C21H17NO5
• Molecular Mass: 363.36338
• Monoisotopic Mass: 363.11067265
• SMILES: N1(C(=C)c2c(cc3c(c2)OCO3)CC1)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCc2c(C1=C)cc1c(c2)OCO1)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17NO5/c1-13-16-10-20-19(26-12-27-20)9-15(16)6-7-22(13)21(23)5-3-14-2-4-17-18(8-14)25-11-24-17/h2-5,8-10H,1,6-7,11-12H2/b5-3+
• InChIKey: OKFTUNKHUCDARV-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271211
• PubChem CID: 7097219

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0075302
• LogD (pH = 7.4): 3.0075302
• Log P: 3.0075302
• Molar Refractivity: 98.8942 cm^3
• Polarizability: 37.885345 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds