pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C26H35NO4 — CID 7089038

About pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7089038) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7089038
• Molecular Formula: C26H35NO4
• Molecular Weight: 425.57 g/mol
• Exact Mass: 425.26
• IUPAC Name: pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CCCCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCCCC
• InChI: InChI=1S/C26H35NO4/c1-4-6-10-17-31-26(29)23-18(3)27-20-13-11-14-21(28)25(20)24(23)19-12-8-9-15-22(19)30-16-7-5-2/h8-9,12,15,23-24H,4-7,10-11,13-14,16-17H2,1-3H3/t23?,24-/m1/s1
• InChIKey: RTGONGMNDDFKED-XMMISQBUSA-N
• XLogP: 5.78
• TPSA: 64.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.57
LogP ≤ 5	5.78
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-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7089038) is pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCCCCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCCCC.

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

The InChIKey is RTGONGMNDDFKED-XMMISQBUSA-N. The full InChI is InChI=1S/C26H35NO4/c1-4-6-10-17-31-26(29)23-18(3)27-20-13-11-14-21(28)25(20)24(23)19-12-8-9-15-22(19)30-16-7-5-2/h8-9,12,15,23-24H,4-7,10-11,13-14,16-17H2,1-3H3/t23?,24-/m1/s1.

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

pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 425.57 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl (4S)-4-(2-butoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7089038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).