4-[2-(2,4-dichlorophenyl)ethyl]-6,18-dioxa-4-azatetracyclo[8.8.0.02,7.011,16]octadeca-1,7,9,11,13,15-hexaen-17-one

• ChemBase ID: 205753
• Molecular Formular: C23H17Cl2NO3
• Molecular Mass: 426.29198
• Monoisotopic Mass: 425.05854877
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C23H17Cl2NO3/c24-15-6-5-14(20(25)11-15)9-10-26-12-19-21(28-13-26)8-7-17-16-3-1-2-4-18(16)23(27)29-22(17)19/h1-8,11H,9-10,12-13H2
• InChIKey: ZXHOGAYFCMCZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-dichlorophenyl)ethyl]-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-[2-(2,4-dichlorophenyl)ethyl]-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: 164261663
• PubChem CID: 1774794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.860955
• LogD (pH = 7.4): 5.8687525
• Log P: 5.8688526
• Molar Refractivity: 113.7627 cm^3
• Polarizability: 45.181644 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds