ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C23H22ClNO4 — CID 7449125

About ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7449125) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7449125
• Molecular Formula: C23H22ClNO4
• Molecular Weight: 411.89 g/mol
• Exact Mass: 411.12
• IUPAC Name: ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C23H22ClNO4/c1-3-28-23(27)20-13(2)25-17-11-14(19-9-6-10-29-19)12-18(26)22(17)21(20)15-7-4-5-8-16(15)24/h4-10,14,20-21H,3,11-12H2,1-2H3/t14-,20?,21+/m0/s1
• InChIKey: PSEUKUDCGBGDDF-GRPAAHDCSA-N
• XLogP: 5.07
• TPSA: 68.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.89
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7449125) is ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1Cl.

What is the InChIKey of ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The InChIKey is PSEUKUDCGBGDDF-GRPAAHDCSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-3-28-23(27)20-13(2)25-17-11-14(19-9-6-10-29-19)12-18(26)22(17)21(20)15-7-4-5-8-16(15)24/h4-10,14,20-21H,3,11-12H2,1-2H3/t14-,20?,21+/m0/s1.

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

ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 411.89 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,7S)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7449125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).