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

• ChemBase ID: 189976
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1ccc(cc1)OCC=C)CCN(C2)C
• Canonical SMILES: C=CCOc1ccc(cc1)/C=C/C(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C24H25NO5/c1-4-13-28-17-8-5-16(6-9-17)7-10-20(26)21-18-11-12-25(2)14-19(18)22(27-3)24-23(21)29-15-30-24/h4-10H,1,11-15H2,2-3H3/b10-7+
• InChIKey: ZSJPTVIMBNUJAN-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245886
• PubChem CID: 5870050

CALCULATED PROPERTIES

• Acid pKa: 16.623
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1947753
• LogD (pH = 7.4): 3.8883476
• Log P: 3.9107513
• Molar Refractivity: 116.5853 cm^3
• Polarizability: 44.354057 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds