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

C24H22F3NO4 — CID 1307547

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

ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1307547) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1307547
• Molecular Formula: C24H22F3NO4
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.15
• IUPAC Name: ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H22F3NO4/c1-3-31-23(30)20-13(2)28-17-11-15(19-8-5-9-32-19)12-18(29)22(17)21(20)14-6-4-7-16(10-14)24(25,26)27/h4-10,15,21,28H,3,11-12H2,1-2H3/t15-,21+/m1/s1
• InChIKey: OAGBZAFLRCGTBD-VFNWGFHPSA-N
• XLogP: 5.22
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1307547) is ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@H]1c1cccc(C(F)(F)F)c1.

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

The InChIKey is OAGBZAFLRCGTBD-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-3-31-23(30)20-13(2)28-17-11-15(19-8-5-9-32-19)12-18(29)22(17)21(20)14-6-4-7-16(10-14)24(25,26)27/h4-10,15,21,28H,3,11-12H2,1-2H3/t15-,21+/m1/s1.

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

ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 445.44 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,7R)-7-(furan-2-yl)-2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1307547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).