3-[(3,4-dichlorophenyl)methyl]-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 207680
• Molecular Formular: C23H17Cl2NO3
• Molecular Mass: 426.29198
• Monoisotopic Mass: 425.05854877
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C23H17Cl2NO3/c1-13-21-15(9-18-16-4-2-3-5-17(16)23(27)29-22(13)18)11-26(12-28-21)10-14-6-7-19(24)20(25)8-14/h2-9H,10-12H2,1H3
• InChIKey: AFDBZMQAGJRHJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dichlorophenyl)methyl]-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-[(3,4-dichlorophenyl)methyl]-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164263590
• PubChem CID: 1780567

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.093122
• LogD (pH = 7.4): 6.0936065
• Log P: 6.0936127
• Molar Refractivity: 114.0489 cm^3
• Polarizability: 45.21159 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