3-benzyl-9-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206434
• Molecular Formular: C27H23Cl2NO3
• Molecular Mass: 480.38242
• Monoisotopic Mass: 479.10549896
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C27H23Cl2NO3/c1-17-21-9-10-25-23(26(21)33-27(31)22(17)13-18-5-3-2-4-6-18)15-30(16-32-25)12-11-19-7-8-20(28)14-24(19)29/h2-10,14H,11-13,15-16H2,1H3
• InChIKey: OUDMBNLVPNKRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-9-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3-benzyl-9-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164262344
• PubChem CID: 1775546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9274583
• LogD (pH = 7.4): 6.9992065
• Log P: 7.0002027
• Molar Refractivity: 131.7073 cm^3
• Polarizability: 51.05177 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