2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H27Cl2NO4 — CID 38989384

About 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 38989384) has the molecular formula C23H27Cl2NO4 and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 38989384
• Molecular Formula: C23H27Cl2NO4
• Molecular Weight: 452.38 g/mol
• Exact Mass: 451.13
• IUPAC Name: 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl
• InChI: InChI=1S/C23H27Cl2NO4/c1-5-29-9-10-30-22(28)18-13(2)26-16-11-23(3,4)12-17(27)20(16)19(18)14-7-6-8-15(24)21(14)25/h6-8,19,26H,5,9-12H2,1-4H3/t19-/m1/s1
• InChIKey: GEVAZLMEJGGZFY-LJQANCHMSA-N
• XLogP: 5.18
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.38
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 38989384) is 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1Cl.

What is the InChIKey of 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is GEVAZLMEJGGZFY-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27Cl2NO4/c1-5-29-9-10-30-22(28)18-13(2)26-16-11-23(3,4)12-17(27)20(16)19(18)14-7-6-8-15(24)21(14)25/h6-8,19,26H,5,9-12H2,1-4H3/t19-/m1/s1.

What are the key properties of 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 452.38 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl (4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 38989384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).