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

• ChemBase ID: 203968
• Molecular Formular: C20H17Cl2NO3
• Molecular Mass: 390.25988
• Monoisotopic Mass: 389.05854877
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc1c(cc(=O)o2)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)CCN1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C20H17Cl2NO3/c1-12-8-19(24)26-20-15(12)4-5-18-16(20)10-23(11-25-18)7-6-13-2-3-14(21)9-17(13)22/h2-5,8-9H,6-7,10-11H2,1H3
• InChIKey: XLTSAVYEKUOHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259878
• PubChem CID: 1767382

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9528418
• LogD (pH = 7.4): 5.0252733
• Log P: 5.0262794
• Molar Refractivity: 102.6542 cm^3
• Polarizability: 39.641754 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