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

• ChemBase ID: 207132
• Molecular Formular: C23H23Cl2NO3
• Molecular Mass: 432.33962
• Monoisotopic Mass: 431.10549896
• SMILES: c12c3c(OCN(C3)CCc3c(cc(cc3)Cl)Cl)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C23H23Cl2NO3/c1-2-3-4-16-11-22(27)29-23-18(16)7-8-21-19(23)13-26(14-28-21)10-9-15-5-6-17(24)12-20(15)25/h5-8,11-12H,2-4,9-10,13-14H2,1H3
• InChIKey: HTNNZQAQIGYPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263042
• PubChem CID: 1778148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.2868576
• LogD (pH = 7.4): 6.358984
• Log P: 6.3599854
• Molar Refractivity: 116.4572 cm^3
• Polarizability: 45.152546 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