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

• ChemBase ID: 204652
• Molecular Formular: C22H22ClNO4
• Molecular Mass: 399.86738
• Monoisotopic Mass: 399.12373587
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C22H22ClNO4/c1-3-4-5-14-10-21(25)28-22-16(14)7-9-19-17(22)12-24(13-27-19)15-6-8-20(26-2)18(23)11-15/h6-11H,3-5,12-13H2,1-2H3
• InChIKey: KFZPVZQTESMGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260562
• PubChem CID: 1769275

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4762554
• LogD (pH = 7.4): 5.4762554
• Log P: 5.4762554
• Molar Refractivity: 109.2465 cm^3
• Polarizability: 41.83477 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds