11-(2,4-dichlorobenzoyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene

• ChemBase ID: 223658
• Molecular Formular: C20H17Cl2NO4
• Molecular Mass: 406.25928
• Monoisotopic Mass: 405.05346339
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C20H17Cl2NO4/c1-23-6-5-11-7-17-20(27-10-26-17)19(25-2)14(11)9-16(23)18(24)13-4-3-12(21)8-15(13)22/h3-4,7-9H,5-6,10H2,1-2H3
• InChIKey: NSYXKYNYGSRKRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(2,4-dichlorobenzoyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene
• IUPAC Traditional name: 11-(2,4-dichlorobenzoyl)-8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene

Database IDs

• PubChem SID: 164279568
• PubChem CID: 49652394

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2627025
• LogD (pH = 7.4): 4.2636433
• Log P: 4.263655
• Molar Refractivity: 105.7205 cm^3
• Polarizability: 39.983505 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