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

• ChemBase ID: 204562
• Molecular Formular: C29H29NO4
• Molecular Mass: 455.54486
• Monoisotopic Mass: 455.20965841
• SMILES: c12c(c(c3c(c2)CN(CO3)c2ccc(cc2)CCCC)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccc(cc1)OC
• InChI: InChI=1S/C29H29NO4/c1-4-5-6-20-7-11-23(12-8-20)30-17-22-15-26-25(21-9-13-24(32-3)14-10-21)16-27(31)34-29(26)19(2)28(22)33-18-30/h7-16H,4-6,17-18H2,1-3H3
• InChIKey: XPCAGRJDSFEVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260472
• PubChem CID: 1769066

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.0328574
• LogD (pH = 7.4): 7.0328574
• Log P: 7.0328574
• Molar Refractivity: 143.7948 cm^3
• Polarizability: 51.21748 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