2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C34H35NO5 — CID 94855911

About 2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 94855911) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 94855911
• Molecular Formula: C34H35NO5
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.25
• IUPAC Name: 2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1
• InChI: InChI=1S/C34H35NO5/c1-4-23-10-12-25(13-11-23)32-31(34(37)40-19-18-39-28-8-6-5-7-9-28)22(2)35-29-20-26(21-30(36)33(29)32)24-14-16-27(38-3)17-15-24/h5-17,26,32,35H,4,18-21H2,1-3H3/t26-,32+/m1/s1
• InChIKey: HQFQZOTVWDDPPX-DICHSLLOSA-N
• XLogP: 6.24
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	6.24
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-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 94855911) is 2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1.

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

The InChIKey is HQFQZOTVWDDPPX-DICHSLLOSA-N. The full InChI is InChI=1S/C34H35NO5/c1-4-23-10-12-25(13-11-23)32-31(34(37)40-19-18-39-28-8-6-5-7-9-28)22(2)35-29-20-26(21-30(36)33(29)32)24-14-16-27(38-3)17-15-24/h5-17,26,32,35H,4,18-21H2,1-3H3/t26-,32+/m1/s1.

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

2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl (4R,7R)-4-(4-ethylphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 94855911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).