3-(3-chloro-4-methoxyphenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 206513
• Molecular Formular: C23H18ClNO4
• Molecular Mass: 407.84632
• Monoisotopic Mass: 407.09243574
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C23H18ClNO4/c1-13-21-14(9-18-16-5-3-4-6-17(16)23(26)29-22(13)18)11-25(12-28-21)15-7-8-20(27-2)19(24)10-15/h3-10H,11-12H2,1-2H3
• InChIKey: OWYSJGSYHBRTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262423
• PubChem CID: 1775815

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4985437
• LogD (pH = 7.4): 5.4985437
• Log P: 5.4985437
• Molar Refractivity: 111.5932 cm^3
• Polarizability: 43.62851 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds