2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C31H37NO8 — CID 7909846

About 2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7909846) has the molecular formula C31H37NO8 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7909846
• Molecular Formula: C31H37NO8
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.25
• IUPAC Name: 2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OCC)c1
• InChI: InChI=1S/C31H37NO8/c1-6-38-12-13-40-31(35)28-18(3)32-22-14-21(19-9-11-25(36-4)27(16-19)37-5)15-24(34)30(22)29(28)20-8-10-23(33)26(17-20)39-7-2/h8-11,16-17,21,28-29,33H,6-7,12-15H2,1-5H3/t21-,28?,29-/m1/s1
• InChIKey: JXFYIVJJDXIVKG-ZYPQEODYSA-N
• XLogP: 4.96
• TPSA: 112.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of 2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7909846) is 2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OCC)c1.

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

The InChIKey is JXFYIVJJDXIVKG-ZYPQEODYSA-N. The full InChI is InChI=1S/C31H37NO8/c1-6-38-12-13-40-31(35)28-18(3)32-22-14-21(19-9-11-25(36-4)27(16-19)37-5)15-24(34)30(22)29(28)20-8-10-23(33)26(17-20)39-7-2/h8-11,16-17,21,28-29,33H,6-7,12-15H2,1-5H3/t21-,28?,29-/m1/s1.

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

2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7909846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).