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

• ChemBase ID: 187774
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CCc1ccc(cc1)O
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CCc2ccc(cc2)O)C)cc2c1OCO2
• InChI: InChI=1S/C22H25NO5/c1-23-10-9-15-11-19-21(28-13-27-19)22(26-2)20(15)18(23)12-17(25)8-5-14-3-6-16(24)7-4-14/h3-4,6-7,11,18,24H,5,8-10,12-13H2,1-2H3
• InChIKey: FDQAFLAYJZFRKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243684
• PubChem CID: 3760156

CALCULATED PROPERTIES

• Acid pKa: 9.506456
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0570538
• LogD (pH = 7.4): 3.3696508
• Log P: 3.499825
• Molar Refractivity: 105.4495 cm^3
• Polarizability: 41.034836 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds