methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H23F3N2O6 — CID 1042971

About methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1042971) has the molecular formula C26H23F3N2O6 and a molecular weight of 516.47 g/mol. Its IUPAC name is methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1042971
• Molecular Formula: C26H23F3N2O6
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.15
• IUPAC Name: methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C26H23F3N2O6/c1-14-22(25(33)36-2)23(24-18(30-14)7-4-8-20(24)32)16-9-10-21(19(12-16)31(34)35)37-13-15-5-3-6-17(11-15)26(27,28)29/h3,5-6,9-12,23,30H,4,7-8,13H2,1-2H3/t23-/m1/s1
• InChIKey: OYJBSFMSVVHIAX-HSZRJFAPSA-N
• XLogP: 5.33
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1042971) is methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1.

What is the InChIKey of methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is OYJBSFMSVVHIAX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23F3N2O6/c1-14-22(25(33)36-2)23(24-18(30-14)7-4-8-20(24)32)16-9-10-21(19(12-16)31(34)35)37-13-15-5-3-6-17(11-15)26(27,28)29/h3,5-6,9-12,23,30H,4,7-8,13H2,1-2H3/t23-/m1/s1.

What are the key properties of methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 516.47 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-methyl-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1042971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).