2-chloro-N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide

• ChemBase ID: 201322
• Molecular Formular: C19H18ClNO5
• Molecular Mass: 375.80292
• Monoisotopic Mass: 375.08735036
• SMILES: C(=O)(c1c(Cl)cccc1)N(CCc1c(c(c2c(c1)OCO2)OC)C=O)C
• Canonical SMILES: O=Cc1c(CCN(C(=O)c2ccccc2Cl)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C19H18ClNO5/c1-21(19(23)13-5-3-4-6-15(13)20)8-7-12-9-16-18(26-11-25-16)17(24-2)14(12)10-22/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: YTWWXUOMMWZQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide
• IUPAC Traditional name: 2-chloro-N-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-N-methylbenzamide

Database IDs

• PubChem SID: 164257232
• PubChem CID: 1759592

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0664816
• LogD (pH = 7.4): 3.0664818
• Log P: 3.0664818
• Molar Refractivity: 97.9163 cm^3
• Polarizability: 37.10851 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds