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

• ChemBase ID: 207497
• Molecular Formular: C22H15Cl2NO3
• Molecular Mass: 412.2654
• Monoisotopic Mass: 411.04289871
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)Cl)Cl)ccc2c2c(c(=O)o1)cccc2
• Canonical SMILES: Clc1ccc(cc1Cl)CN1COc2c(C1)c1oc(=O)c3c(c1cc2)cccc3
• InChI: InChI=1S/C22H15Cl2NO3/c23-18-7-5-13(9-19(18)24)10-25-11-17-20(27-12-25)8-6-15-14-3-1-2-4-16(14)22(26)28-21(15)17/h1-9H,10-12H2
• InChIKey: PWFJTLINXWWQCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-dichlorophenyl)methyl]-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)methyl]-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: 164263407
• PubChem CID: 1779917

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.579864
• LogD (pH = 7.4): 5.5801873
• Log P: 5.5801916
• Molar Refractivity: 109.0077 cm^3
• Polarizability: 43.445892 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds