methyl (2R)-2-[3-(4-chlorophenyl)-4-oxo-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]-3-phenylpropanoate

• ChemBase ID: 183614
• Molecular Formular: C27H22ClNO5
• Molecular Mass: 475.92028
• Monoisotopic Mass: 475.11865049
• SMILES: c12c3c(c(=O)c(co3)c3ccc(cc3)Cl)ccc2OCN(C1)[C@@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](N1COc2c(C1)c1occ(c(=O)c1cc2)c1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C27H22ClNO5/c1-32-27(31)23(13-17-5-3-2-4-6-17)29-14-21-24(34-16-29)12-11-20-25(30)22(15-33-26(20)21)18-7-9-19(28)10-8-18/h2-12,15,23H,13-14,16H2,1H3/t23-/m1/s1
• InChIKey: FHCRQODMHWRHAH-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[3-(4-chlorophenyl)-4-oxo-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-[3-(4-chlorophenyl)-4-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-9-yl]-3-phenylpropanoate

Database IDs

• PubChem SID: 164239524
• PubChem CID: 1770941

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.512575
• LogD (pH = 7.4): 5.5128784
• Log P: 5.5128827
• Molar Refractivity: 128.358 cm^3
• Polarizability: 50.014324 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds