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

C34H35NO6 — CID 98120604

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

2-methoxyethyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98120604) has the molecular formula C34H35NO6 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-methoxyethyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98120604
• Molecular Formula: C34H35NO6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.25
• IUPAC Name: 2-methoxyethyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C34H35NO6/c1-22-31(34(37)40-18-17-38-2)32(25-11-15-28(16-12-25)41-21-23-7-5-4-6-8-23)33-29(35-22)19-26(20-30(33)36)24-9-13-27(39-3)14-10-24/h4-16,26,32,35H,17-21H2,1-3H3/t26-,32+/m0/s1
• InChIKey: ZBZIWEHLDQVTOK-XYFQYJLHSA-N
• XLogP: 5.83
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98120604) is 2-methoxyethyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

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

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

The InChIKey is ZBZIWEHLDQVTOK-XYFQYJLHSA-N. The full InChI is InChI=1S/C34H35NO6/c1-22-31(34(37)40-18-17-38-2)32(25-11-15-28(16-12-25)41-21-23-7-5-4-6-8-23)33-29(35-22)19-26(20-30(33)36)24-9-13-27(39-3)14-10-24/h4-16,26,32,35H,17-21H2,1-3H3/t26-,32+/m0/s1.

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

2-methoxyethyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98120604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).