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

• ChemBase ID: 205511
• Molecular Formular: C26H23NO4
• Molecular Mass: 413.46512
• Monoisotopic Mass: 413.16270822
• SMILES: c12c3c(OCN(C3)CCc3ccccc3)ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccccc1
• InChI: InChI=1S/C26H23NO4/c1-29-20-9-7-19(8-10-20)22-15-25(28)31-26-21(22)11-12-24-23(26)16-27(17-30-24)14-13-18-5-3-2-4-6-18/h2-12,15H,13-14,16-17H2,1H3
• InChIKey: HNWXMACUDFDAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261421
• PubChem CID: 1773530

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4791093
• LogD (pH = 7.4): 4.7885294
• Log P: 4.794323
• Molar Refractivity: 128.7785 cm^3
• Polarizability: 46.156937 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds