4-(3,5-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: 206975
• Molecular Formular: C21H13Cl2NO3
• Molecular Mass: 398.23882
• Monoisotopic Mass: 397.02724864
• SMILES: c12c3CN(c4cc(cc(c4)Cl)Cl)COc3ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Clc1cc(Cl)cc(c1)N1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C21H13Cl2NO3/c22-12-7-13(23)9-14(8-12)24-10-18-19(26-11-24)6-5-16-15-3-1-2-4-17(15)21(25)27-20(16)18/h1-9H,10-11H2
• InChIKey: KNCZNPJLBPRWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,5-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-(3,5-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: 164262885
• PubChem CID: 1777705

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: 41.197487 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