4-(3,4-dichlorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 205764
• Molecular Formular: C21H13Cl2NO3
• Molecular Mass: 398.23882
• Monoisotopic Mass: 397.02724864
• SMILES: c12c3CN(c4cc(c(cc4)Cl)Cl)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Clc1ccc(cc1Cl)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C21H13Cl2NO3/c22-17-7-5-12(9-18(17)23)24-10-16-19(26-11-24)8-6-14-13-3-1-2-4-15(13)21(25)27-20(14)16/h1-9H,10-11H2
• InChIKey: ZQEDSFNMBWXJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one
• IUPAC Traditional name: 4-(3,4-dichlorophenyl)-6,18-dioxa-4-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-1,7,9,11,13,15-hexaen-17-one

Database IDs

• PubChem SID: 164261674
• PubChem CID: 1774814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.7468386
• LogD (pH = 7.4): 5.7468386
• Log P: 5.7468386
• Molar Refractivity: 104.8936 cm^3
• Polarizability: 41.214302 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds