diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate

C30H30F3NO6 — CID 78470822

About diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate

diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (PubChem CID 78470822) has the molecular formula C30H30F3NO6 and a molecular weight of 557.57 g/mol. Its IUPAC name is diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
• PubChem CID: 78470822
• Molecular Formula: C30H30F3NO6
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.20
• IUPAC Name: diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2CC(c3ccccc3OC)C(C(=O)OCC)C(=O)C2C1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C30H30F3NO6/c1-5-39-28(36)23-16(3)34-21-15-19(17-11-8-10-14-22(17)38-4)25(29(37)40-6-2)27(35)26(21)24(23)18-12-7-9-13-20(18)30(31,32)33/h7-14,19,24-26H,5-6,15H2,1-4H3
• InChIKey: GVLLSEBFXKLTQV-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 91.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?

The IUPAC name of diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate (CID 78470822) is diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate.

What is the SMILES notation for diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?

The canonical SMILES for diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is CCOC(=O)C1=C(C)N=C2CC(c3ccccc3OC)C(C(=O)OCC)C(=O)C2C1c1ccccc1C(F)(F)F.

What is the InChIKey of diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?

The InChIKey is GVLLSEBFXKLTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO6/c1-5-39-28(36)23-16(3)34-21-15-19(17-11-8-10-14-22(17)38-4)25(29(37)40-6-2)27(35)26(21)24(23)18-12-7-9-13-20(18)30(31,32)33/h7-14,19,24-26H,5-6,15H2,1-4H3.

What are the key properties of diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate?

diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate has a molecular weight of 557.57 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 7-(2-methoxyphenyl)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate is sourced from PubChem (CID 78470822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).