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

• ChemBase ID: 215022
• Molecular Formular: C21H19NO4
• Molecular Mass: 349.37986
• Monoisotopic Mass: 349.13140809
• SMILES: N1(C(=C)c2c(cc3c(c2)OCO3)CC1)C(=O)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)N1CCc2c(C1=C)cc1c(c2)OCO1
• InChI: InChI=1S/C21H19NO4/c1-14-18-12-20-19(25-13-26-20)11-16(18)8-9-22(14)21(23)7-6-15-4-3-5-17(10-15)24-2/h3-7,10-12H,1,8-9,13H2,2H3/b7-6+
• InChIKey: JKWUCYGZRRRGPJ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270932
• PubChem CID: 7097124

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2266254
• LogD (pH = 7.4): 3.2266254
• Log P: 3.2266254
• Molar Refractivity: 99.5905 cm^3
• Polarizability: 37.92789 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds