methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate

C47H40F6N2O10 — CID 123860804

About methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate

methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate (PubChem CID 123860804) has the molecular formula C47H40F6N2O10 and a molecular weight of 906.83 g/mol. Its IUPAC name is methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate
• PubChem CID: 123860804
• Molecular Formula: C47H40F6N2O10
• Molecular Weight: 906.83 g/mol
• Exact Mass: 906.26
• IUPAC Name: methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate
• SMILES: COC(=O)c1cc2c(cc1C(F)(F)F)O[C@@](C)(c1ccccc1)C(=O)C2.COC(=O)c1cc2c(cc1C(F)(F)F)O[C@@](C)(c1ccccc1)C(=O)N2CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H25F3N2O6.C19H15F3O4/c1-27(19-11-7-4-8-12-19)25(35)33(14-13-32-26(36)38-17-18-9-5-3-6-10-18)22-15-20(24(34)37-2)21(28(29,30)31)16-23(22)39-27;1-18(12-6-4-3-5-7-12)16(23)9-11-8-13(17(24)25-2)14(19(20,21)22)10-15(11)26-18/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,36);3-8,10H,9H2,1-2H3/t27-;18-/m00/s1
• InChIKey: CBJXHNGNMTZVNH-MTVCUYFFSA-N
• XLogP: 8.97
• TPSA: 146.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.83
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate?

The IUPAC name of methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate (CID 123860804) is methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate.

What is the SMILES notation for methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate?

The canonical SMILES for methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate is COC(=O)c1cc2c(cc1C(F)(F)F)O[C@@](C)(c1ccccc1)C(=O)C2.COC(=O)c1cc2c(cc1C(F)(F)F)O[C@@](C)(c1ccccc1)C(=O)N2CCNC(=O)OCc1ccccc1.

What is the InChIKey of methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate?

The InChIKey is CBJXHNGNMTZVNH-MTVCUYFFSA-N. The full InChI is InChI=1S/C28H25F3N2O6.C19H15F3O4/c1-27(19-11-7-4-8-12-19)25(35)33(14-13-32-26(36)38-17-18-9-5-3-6-10-18)22-15-20(24(34)37-2)21(28(29,30)31)16-23(22)39-27;1-18(12-6-4-3-5-7-12)16(23)9-11-8-13(17(24)25-2)14(19(20,21)22)10-15(11)26-18/h3-12,15-16H,13-14,17H2,1-2H3,(H,32,36);3-8,10H,9H2,1-2H3/t27-;18-/m00/s1.

What are the key properties of methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate?

methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate has a molecular weight of 906.83 g/mol, XLogP of 8.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate is sourced from PubChem (CID 123860804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).