butyl 4-[4-(4-methoxyphenyl)-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]benzoate

• ChemBase ID: 205558
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccc(cc1)OC)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccc(cc1)OC
• InChI: InChI=1S/C29H27NO6/c1-3-4-15-34-29(32)20-5-9-21(10-6-20)30-17-25-26(35-18-30)14-13-23-24(16-27(31)36-28(23)25)19-7-11-22(33-2)12-8-19/h5-14,16H,3-4,15,17-18H2,1-2H3
• InChIKey: CPSVPQROKSNMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261468
• PubChem CID: 1773667

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.999685
• LogD (pH = 7.4): 5.999685
• Log P: 5.999685
• Molar Refractivity: 145.8083 cm^3
• Polarizability: 52.102093 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds