6-butyl-3-(3-chloro-4-methylphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205668
• Molecular Formular: C23H24ClNO3
• Molecular Mass: 397.89456
• Monoisotopic Mass: 397.14447131
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc(c(cc1)C)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C23H24ClNO3/c1-4-5-6-16-10-21(26)28-23-15(3)22-17(9-19(16)23)12-25(13-27-22)18-8-7-14(2)20(24)11-18/h7-11H,4-6,12-13H2,1-3H3
• InChIKey: MCYSGYRAKWEASM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-butyl-3-(3-chloro-4-methylphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 6-butyl-3-(3-chloro-4-methylphenyl)-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164261578
• PubChem CID: 1774504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.6607695
• LogD (pH = 7.4): 6.6607695
• Log P: 6.6607695
• Molar Refractivity: 112.8657 cm^3
• Polarizability: 42.814133 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds