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

• ChemBase ID: 205552
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12c3CN(COc3ccc1c(cc(=O)o2)c1ccc(cc1)OC)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C28H27NO4/c1-28(2,3)19-7-9-20(10-8-19)29-16-24-25(32-17-29)14-13-22-23(15-26(30)33-27(22)24)18-5-11-21(31-4)12-6-18/h5-15H,16-17H2,1-4H3
• InChIKey: RYHIYBGYCCFSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261462
• PubChem CID: 1773659

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.217365
• LogD (pH = 7.4): 6.217365
• Log P: 6.217365
• Molar Refractivity: 138.5753 cm^3
• Polarizability: 49.44847 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