(2E)-3-(4-butoxyphenyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one

• ChemBase ID: 190256
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(cc1)OCCCC)CCN(C2)C
• Canonical SMILES: CCCCOc1ccc(cc1)/C=C/C(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C25H29NO5/c1-4-5-14-29-18-9-6-17(7-10-18)8-11-21(27)22-19-12-13-26(2)15-20(19)23(28-3)25-24(22)30-16-31-25/h6-11H,4-5,12-16H2,1-3H3/b11-8+
• InChIKey: BYFUYEWBSXPNFZ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-butoxyphenyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-butoxyphenyl)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164246166
• PubChem CID: 5864270

CALCULATED PROPERTIES

• Acid pKa: 16.627245
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.7874246
• LogD (pH = 7.4): 4.480997
• Log P: 4.5034003
• Molar Refractivity: 121.2962 cm^3
• Polarizability: 46.437172 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds