12-methyl-3-[2-methyl-6-(propan-2-yl)phenyl]-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 205065
• Molecular Formular: C26H25NO3
• Molecular Mass: 399.4816
• Monoisotopic Mass: 399.18344367
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(c2c(C(C)C)cccc2C)C1
• Canonical SMILES: CC(c1cccc(c1N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C26H25NO3/c1-15(2)19-11-7-8-16(3)23(19)27-13-18-12-22-20-9-5-6-10-21(20)26(28)30-25(22)17(4)24(18)29-14-27/h5-12,15H,13-14H2,1-4H3
• InChIKey: DJJJVUVJNPXHNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-3-[2-methyl-6-(propan-2-yl)phenyl]-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-(2-isopropyl-6-methylphenyl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164260975
• PubChem CID: 1771803

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.810601
• LogD (pH = 7.4): 6.810601
• Log P: 6.810601
• Molar Refractivity: 119.5572 cm^3
• Polarizability: 46.478207 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