2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C34H34ClNO5 — CID 98121754

About 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98121754) has the molecular formula C34H34ClNO5 and a molecular weight of 572.10 g/mol. Its IUPAC name is 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98121754
• Molecular Formula: C34H34ClNO5
• Molecular Weight: 572.10 g/mol
• Exact Mass: 571.21
• IUPAC Name: 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C34H34ClNO5/c1-3-39-17-18-40-34(38)31-22(2)36-29-19-26(24-9-13-27(35)14-10-24)20-30(37)33(29)32(31)25-11-15-28(16-12-25)41-21-23-7-5-4-6-8-23/h4-16,26,32,36H,3,17-21H2,1-2H3/t26-,32-/m0/s1
• InChIKey: FEOZCRONQVYOJT-IEWVHIKDSA-N
• XLogP: 6.86
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.10
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98121754) is 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is FEOZCRONQVYOJT-IEWVHIKDSA-N. The full InChI is InChI=1S/C34H34ClNO5/c1-3-39-17-18-40-34(38)31-22(2)36-29-19-26(24-9-13-27(35)14-10-24)20-30(37)33(29)32(31)25-11-15-28(16-12-25)41-21-23-7-5-4-6-8-23/h4-16,26,32,36H,3,17-21H2,1-2H3/t26-,32-/m0/s1.

What are the key properties of 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 572.10 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl (4R,7S)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98121754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).