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

• ChemBase ID: 207153
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1ccc(Oc2ccccc2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-2-3-7-19-16-26(29)32-27-23(19)14-15-25-24(27)17-28(18-30-25)20-10-12-22(13-11-20)31-21-8-5-4-6-9-21/h4-6,8-16H,2-3,7,17-18H2,1H3
• InChIKey: YZKZGURFAQDDBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263063
• PubChem CID: 1778200

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.530169
• LogD (pH = 7.4): 6.530169
• Log P: 6.530169
• Molar Refractivity: 124.2193 cm^3
• Polarizability: 47.752308 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds