7-benzyl-3-[2-(2,4-dichlorophenyl)ethyl]-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 207724
• Molecular Formular: C28H25Cl2NO3
• Molecular Mass: 494.409
• Monoisotopic Mass: 493.12114903
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)CCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H25Cl2NO3/c1-17-23-13-21-15-31(11-10-20-8-9-22(29)14-25(20)30)16-33-26(21)18(2)27(23)34-28(32)24(17)12-19-6-4-3-5-7-19/h3-9,13-14H,10-12,15-16H2,1-2H3
• InChIKey: FGDRSNHFAYUQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-3-[2-(2,4-dichlorophenyl)ethyl]-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 7-benzyl-3-[2-(2,4-dichlorophenyl)ethyl]-6,10-dimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164263634
• PubChem CID: 1780701

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.40563
• LogD (pH = 7.4): 7.512083
• Log P: 7.5136237
• Molar Refractivity: 136.7485 cm^3
• Polarizability: 52.817543 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds