[(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H30ClNO5 — CID 1359658

About [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1359658) has the molecular formula C29H30ClNO5 and a molecular weight of 508.01 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1359658
• Molecular Formula: C29H30ClNO5
• Molecular Weight: 508.01 g/mol
• Exact Mass: 507.18
• IUPAC Name: [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C29H30ClNO5/c1-5-16(2)35-29(34)26-17(3)31-24-14-21(19-6-10-22(30)11-7-19)15-25(33)28(24)27(26)20-8-12-23(13-9-20)36-18(4)32/h6-13,16,21,27,31H,5,14-15H2,1-4H3/t16-,21-,27+/m0/s1
• InChIKey: SSIDHYMYMMSQMK-LSTBZYJSSA-N
• XLogP: 5.97
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.01
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1359658) is [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC(C)=O)cc1.

What is the InChIKey of [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is SSIDHYMYMMSQMK-LSTBZYJSSA-N. The full InChI is InChI=1S/C29H30ClNO5/c1-5-16(2)35-29(34)26-17(3)31-24-14-21(19-6-10-22(30)11-7-19)15-25(33)28(24)27(26)20-8-12-23(13-9-20)36-18(4)32/h6-13,16,21,27,31H,5,14-15H2,1-4H3/t16-,21-,27+/m0/s1.

What are the key properties of [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

[(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 508.01 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-butan-2-yl] (4S,7S)-4-(4-acetyloxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1359658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).