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

• ChemBase ID: 190347
• Molecular Formular: C24H25NO4
• Molecular Mass: 391.4596
• Monoisotopic Mass: 391.17835829
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/C(=C/c1ccccc1)/C)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)C(=O)/C=C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C24H25NO4/c1-16(13-17-7-5-4-6-8-17)9-10-20(26)21-18-11-12-25(2)14-19(18)22(27-3)24-23(21)28-15-29-24/h4-10,13H,11-12,14-15H2,1-3H3/b10-9+,16-13+
• InChIKey: HGKBUFQLERZSEX-FVTBZGPOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246257
• PubChem CID: 5914320

CALCULATED PROPERTIES

• Acid pKa: 16.615747
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3917081
• LogD (pH = 7.4): 4.085342
• Log P: 4.10775
• Molar Refractivity: 115.56 cm^3
• Polarizability: 43.68227 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds