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

• ChemBase ID: 206754
• Molecular Formular: C22H22ClNO4
• Molecular Mass: 399.86738
• Monoisotopic Mass: 399.12373587
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C22H22ClNO4/c1-4-5-14-9-20(25)28-22-13(2)21-15(8-17(14)22)11-24(12-27-21)16-6-7-19(26-3)18(23)10-16/h6-10H,4-5,11-12H2,1-3H3
• InChIKey: LYYAAZVVKMJUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262664
• PubChem CID: 1777097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.545108
• LogD (pH = 7.4): 5.545108
• Log P: 5.545108
• Molar Refractivity: 109.6867 cm^3
• Polarizability: 41.76092 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds