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

C25H22F3NO3 — CID 3106002

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

benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3106002) has the molecular formula C25H22F3NO3 and a molecular weight of 441.45 g/mol. Its IUPAC name is benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3106002
• Molecular Formula: C25H22F3NO3
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.16
• IUPAC Name: benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C25H22F3NO3/c1-15-21(24(31)32-14-16-8-3-2-4-9-16)22(23-19(29-15)12-7-13-20(23)30)17-10-5-6-11-18(17)25(26,27)28/h2-6,8-11,22,29H,7,12-14H2,1H3
• InChIKey: GDWRIOUHCKMNGU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3106002) is benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1.

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

The InChIKey is GDWRIOUHCKMNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO3/c1-15-21(24(31)32-14-16-8-3-2-4-9-16)22(23-19(29-15)12-7-13-20(23)30)17-10-5-6-11-18(17)25(26,27)28/h2-6,8-11,22,29H,7,12-14H2,1H3.

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

benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 441.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3106002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).