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

• ChemBase ID: 205966
• Molecular Formular: C23H24ClNO3
• Molecular Mass: 397.89456
• Monoisotopic Mass: 397.14447131
• SMILES: c12c3c(OCN(C3)CCc3ccc(Cl)cc3)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C23H24ClNO3/c1-2-3-4-17-13-22(26)28-23-19(17)9-10-21-20(23)14-25(15-27-21)12-11-16-5-7-18(24)8-6-16/h5-10,13H,2-4,11-12,14-15H2,1H3
• InChIKey: HYPZFZCFWHFOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261876
• PubChem CID: 1806299

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5147843
• LogD (pH = 7.4): 5.7518992
• Log P: 5.755941
• Molar Refractivity: 111.6524 cm^3
• Polarizability: 43.27236 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds