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

• ChemBase ID: 205470
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccc(cc1)OC)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccc(cc1)OC
• InChI: InChI=1S/C28H27NO4/c1-3-4-5-19-6-10-21(11-7-19)29-17-25-26(32-18-29)15-14-23-24(16-27(30)33-28(23)25)20-8-12-22(31-2)13-9-20/h6-16H,3-5,17-18H2,1-2H3
• InChIKey: JUNQSFUSHDZRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261380
• PubChem CID: 1773392

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.519436
• LogD (pH = 7.4): 6.519436
• Log P: 6.519436
• Molar Refractivity: 138.7536 cm^3
• Polarizability: 49.449947 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