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

• ChemBase ID: 206418
• Molecular Formular: C23H18ClNO3
• Molecular Mass: 391.84692
• Monoisotopic Mass: 391.09752112
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C23H18ClNO3/c1-14-21-16(12-25(13-27-21)11-15-6-2-5-9-20(15)24)10-19-17-7-3-4-8-18(17)23(26)28-22(14)19/h2-10H,11-13H2,1H3
• InChIKey: ZVCAYRDYLUAGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262328
• PubChem CID: 1775477

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4875293
• LogD (pH = 7.4): 5.4895425
• Log P: 5.489568
• Molar Refractivity: 109.2441 cm^3
• Polarizability: 43.327877 Å^3
• Polar Surface Area: 38.77 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds