ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C31H37NO6 — CID 7902403

About ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7902403) has the molecular formula C31H37NO6 and a molecular weight of 519.64 g/mol. Its IUPAC name is ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• PubChem CID: 7902403
• Molecular Formula: C31H37NO6
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.26
• IUPAC Name: ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• SMILES: CCCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)N=C2C[C@@H](c3ccc(OC)c(OC)c3)CC(=O)C21
• InChI: InChI=1S/C31H37NO6/c1-6-8-15-38-25-12-10-9-11-22(25)29-28(31(34)37-7-2)19(3)32-23-16-21(17-24(33)30(23)29)20-13-14-26(35-4)27(18-20)36-5/h9-14,18,21,29-30H,6-8,15-17H2,1-5H3/t21-,29-,30?/m1/s1
• InChIKey: UKURZYLSMQUHDQ-QEBISHIOSA-N
• XLogP: 6.02
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
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 ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The IUPAC name of ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7902403) is ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

What is the SMILES notation for ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The canonical SMILES for ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCCCOc1ccccc1[C@@H]1C(C(=O)OCC)=C(C)N=C2C[C@@H](c3ccc(OC)c(OC)c3)CC(=O)C21.

What is the InChIKey of ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

The InChIKey is UKURZYLSMQUHDQ-QEBISHIOSA-N. The full InChI is InChI=1S/C31H37NO6/c1-6-8-15-38-25-12-10-9-11-22(25)29-28(31(34)37-7-2)19(3)32-23-16-21(17-24(33)30(23)29)20-13-14-26(35-4)27(18-20)36-5/h9-14,18,21,29-30H,6-8,15-17H2,1-5H3/t21-,29-,30?/m1/s1.

What are the key properties of ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?

ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 519.64 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,7R)-4-(2-butoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7902403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).