12-methyl-3-(4-methylphenyl)-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 206990
• Molecular Formular: C23H23NO3
• Molecular Mass: 361.43362
• Monoisotopic Mass: 361.1677936
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)OCN(C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C23H23NO3/c1-14-7-9-17(10-8-14)24-12-16-11-20-18-5-3-4-6-19(18)23(25)27-22(20)15(2)21(16)26-13-24/h7-11H,3-6,12-13H2,1-2H3
• InChIKey: VBWSDVVTSABVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-3-(4-methylphenyl)-2,3,4,6,7,8,9,10-octahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 12-methyl-3-(4-methylphenyl)-2,4,6,7,8,9-hexahydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164262900
• PubChem CID: 1777730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5439806
• LogD (pH = 7.4): 5.5439806
• Log P: 5.5439806
• Molar Refractivity: 106.0148 cm^3
• Polarizability: 40.223145 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