butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H31ClN2O7 — CID 98122428

About butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98122428) has the molecular formula C29H31ClN2O7 and a molecular weight of 555.03 g/mol. Its IUPAC name is butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98122428
• Molecular Formula: C29H31ClN2O7
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.18
• IUPAC Name: butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H31ClN2O7/c1-5-6-11-39-29(34)26-16(2)31-21-12-19(17-8-10-24(37-3)25(15-17)38-4)14-23(33)28(21)27(26)18-7-9-20(30)22(13-18)32(35)36/h7-10,13,15,19,27,31H,5-6,11-12,14H2,1-4H3/t19-,27+/m0/s1
• InChIKey: HEEIUXNTLRLCQW-UZTOHYMASA-N
• XLogP: 5.97
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98122428) is butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is HEEIUXNTLRLCQW-UZTOHYMASA-N. The full InChI is InChI=1S/C29H31ClN2O7/c1-5-6-11-39-29(34)26-16(2)31-21-12-19(17-8-10-24(37-3)25(15-17)38-4)14-23(33)28(21)27(26)18-7-9-20(30)22(13-18)32(35)36/h7-10,13,15,19,27,31H,5-6,11-12,14H2,1-4H3/t19-,27+/m0/s1.

What are the key properties of butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 555.03 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (4S,7S)-4-(4-chloro-3-nitrophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98122428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).