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

• ChemBase ID: 206295
• Molecular Formular: C23H18ClNO3
• Molecular Mass: 391.84692
• Monoisotopic Mass: 391.09752112
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C23H18ClNO3/c1-14-21-16(12-25(13-27-21)11-15-5-4-6-17(24)9-15)10-20-18-7-2-3-8-19(18)23(26)28-22(14)20/h2-10H,11-13H2,1H3
• InChIKey: VANHBYBSLMECLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262205
• PubChem CID: 1807367

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.487396
• LogD (pH = 7.4): 5.4895406
• Log P: 5.489568
• Molar Refractivity: 109.2441 cm^3
• Polarizability: 43.323822 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