ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C24H23ClFNO5 — CID 995143

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

ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 995143) has the molecular formula C24H23ClFNO5 and a molecular weight of 459.90 g/mol. Its IUPAC name is ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 995143
• Molecular Formula: C24H23ClFNO5
• Molecular Weight: 459.90 g/mol
• Exact Mass: 459.12
• IUPAC Name: ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(F)cc2Cl)o1
• InChI: InChI=1S/C24H23ClFNO5/c1-3-30-24(29)21-13(2)27-17-5-4-6-18(28)22(17)23(21)20-10-8-15(32-20)12-31-19-9-7-14(26)11-16(19)25/h7-11,23,27H,3-6,12H2,1-2H3/t23-/m1/s1
• InChIKey: SQYWXJNHSSTZHD-HSZRJFAPSA-N
• XLogP: 5.18
• TPSA: 77.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.90
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 995143) is ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(F)cc2Cl)o1.

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

The InChIKey is SQYWXJNHSSTZHD-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H23ClFNO5/c1-3-30-24(29)21-13(2)27-17-5-4-6-18(28)22(17)23(21)20-10-8-15(32-20)12-31-19-9-7-14(26)11-16(19)25/h7-11,23,27H,3-6,12H2,1-2H3/t23-/m1/s1.

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

ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 459.90 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 995143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).