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

• ChemBase ID: 206749
• Molecular Formular: C24H19Cl2NO3
• Molecular Mass: 440.31856
• Monoisotopic Mass: 439.07419883
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)CCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C24H19Cl2NO3/c1-14-22-16(10-20-18-4-2-3-5-19(18)24(28)30-23(14)20)12-27(13-29-22)9-8-15-6-7-17(25)11-21(15)26/h2-7,10-11H,8-9,12-13H2,1H3
• InChIKey: LPNIKPAOQRUCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262659
• PubChem CID: 1777085

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3700595
• LogD (pH = 7.4): 6.382118
• Log P: 6.382274
• Molar Refractivity: 118.8039 cm^3
• Polarizability: 46.947468 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds