3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 204139
• Molecular Formular: C29H29NO4
• Molecular Mass: 455.54486
• Monoisotopic Mass: 455.20965841
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(C(C)(C)C)cc2)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C29H29NO4/c1-18-27-20(16-30(17-33-27)22-10-8-21(9-11-22)29(2,3)4)14-25-24(15-26(31)34-28(18)25)19-6-12-23(32-5)13-7-19/h6-15H,16-17H2,1-5H3
• InChIKey: HUCXNGWATKJLFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(4-tert-butylphenyl)-6-(4-methoxyphenyl)-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164260049
• PubChem CID: 1767903

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.7307863
• LogD (pH = 7.4): 6.7307863
• Log P: 6.7307863
• Molar Refractivity: 143.6165 cm^3
• Polarizability: 51.216003 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds