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

• ChemBase ID: 207020
• Molecular Formular: C23H24FNO3
• Molecular Mass: 381.4399632
• Monoisotopic Mass: 381.17402185
• SMILES: c12c3c(OCN(C3)CCc3cc(F)ccc3)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H24FNO3/c1-2-3-6-17-13-22(26)28-23-19(17)8-9-21-20(23)14-25(15-27-21)11-10-16-5-4-7-18(24)12-16/h4-5,7-9,12-13H,2-3,6,10-11,14-15H2,1H3
• InChIKey: PXXBRRZKDHUMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262930
• PubChem CID: 1777794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.170049
• LogD (pH = 7.4): 5.2927856
• Log P: 5.294598
• Molar Refractivity: 107.064 cm^3
• Polarizability: 41.066345 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