pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C26H35NO4 — CID 7085691

About pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7085691) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 7085691
• Molecular Formula: C26H35NO4
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.26
• IUPAC Name: pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC
• InChI: InChI=1S/C26H35NO4/c1-6-8-11-14-31-25(29)22-17(3)27-19-15-26(4,5)16-20(28)24(19)23(22)18-12-9-10-13-21(18)30-7-2/h9-10,12-13,22-23H,6-8,11,14-16H2,1-5H3/t22?,23-/m1/s1
• InChIKey: AMESFJVPGNJAFP-OZAIVSQSSA-N
• XLogP: 5.64
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7085691) is pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is CCCCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC.

What is the InChIKey of pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is AMESFJVPGNJAFP-OZAIVSQSSA-N. The full InChI is InChI=1S/C26H35NO4/c1-6-8-11-14-31-25(29)22-17(3)27-19-15-26(4,5)16-20(28)24(19)23(22)18-12-9-10-13-21(18)30-7-2/h9-10,12-13,22-23H,6-8,11,14-16H2,1-5H3/t22?,23-/m1/s1.

What are the key properties of pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?

pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl (4S)-4-(2-ethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7085691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).