3-(5-chloro-2-methylphenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 206178
• Molecular Formular: C23H18ClNO3
• Molecular Mass: 391.84692
• Monoisotopic Mass: 391.09752112
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(c2cc(ccc2C)Cl)C1
• Canonical SMILES: Clc1ccc(c(c1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2)C
• InChI: InChI=1S/C23H18ClNO3/c1-13-7-8-16(24)10-20(13)25-11-15-9-19-17-5-3-4-6-18(17)23(26)28-22(19)14(2)21(15)27-12-25/h3-10H,11-12H2,1-2H3
• InChIKey: NWQJKAKFISRGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-methylphenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-(5-chloro-2-methylphenyl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164262088
• PubChem CID: 1807027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1696367
• LogD (pH = 7.4): 6.1696367
• Log P: 6.1696367
• Molar Refractivity: 110.1712 cm^3
• Polarizability: 42.85418 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds