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

• ChemBase ID: 206656
• Molecular Formular: C22H22ClNO3
• Molecular Mass: 383.86798
• Monoisotopic Mass: 383.12882125
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1cc(c(cc1)C)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C22H22ClNO3/c1-3-4-5-15-10-21(25)27-22-17(15)8-9-20-18(22)12-24(13-26-20)16-7-6-14(2)19(23)11-16/h6-11H,3-5,12-13H2,1-2H3
• InChIKey: PDIKNUBKPLYWMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262566
• PubChem CID: 1776258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.147348
• LogD (pH = 7.4): 6.147348
• Log P: 6.147348
• Molar Refractivity: 107.8245 cm^3
• Polarizability: 41.048656 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