4-[2-(4-chlorophenyl)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: 204446
• Molecular Formular: C23H18ClNO3
• Molecular Mass: 391.84692
• Monoisotopic Mass: 391.09752112
• SMILES: c12c3c(OCN(C3)CCc3ccc(Cl)cc3)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Clc1ccc(cc1)CCN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C23H18ClNO3/c24-16-7-5-15(6-8-16)11-12-25-13-20-21(27-14-25)10-9-18-17-3-1-2-4-19(17)23(26)28-22(18)20/h1-10H,11-14H2
• InChIKey: UQRVGWUOEYCASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)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-(4-chlorophenyl)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: 164260356
• PubChem CID: 1768772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2322946
• LogD (pH = 7.4): 5.2643833
• Log P: 5.264808
• Molar Refractivity: 108.9579 cm^3
• Polarizability: 43.321964 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