butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C23H28ClNO3 — CID 7085723

About butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7085723) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 7085723
• Molecular Formula: C23H28ClNO3
• Molecular Weight: 401.93 g/mol
• Exact Mass: 401.18
• IUPAC Name: butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H28ClNO3/c1-5-6-11-28-22(27)19-14(2)25-17-12-23(3,4)13-18(26)21(17)20(19)15-7-9-16(24)10-8-15/h7-10,19-20H,5-6,11-13H2,1-4H3/t19?,20-/m1/s1
• InChIKey: GNXRELPPCBTZDR-GFOWMXPYSA-N
• XLogP: 5.50
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.93
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7085723) is butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

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

The canonical SMILES for butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is GNXRELPPCBTZDR-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H28ClNO3/c1-5-6-11-28-22(27)19-14(2)25-17-12-23(3,4)13-18(26)21(17)20(19)15-7-9-16(24)10-8-15/h7-10,19-20H,5-6,11-13H2,1-4H3/t19?,20-/m1/s1.

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

butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 401.93 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (4S)-4-(4-chlorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7085723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).