4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C24H23ClN2O5 — CID 17062722

About 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17062722) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

• Compound Name: 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
• PubChem CID: 17062722
• Molecular Formula: C24H23ClN2O5
• Molecular Weight: 454.91 g/mol
• Exact Mass: 454.13
• IUPAC Name: 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
• SMILES: CCCOc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(Cl)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C24H23ClN2O5/c1-2-9-32-17-6-3-14(4-7-17)16-10-20-24(22(28)12-16)18(13-23(29)26-20)15-5-8-19(25)21(11-15)27(30)31/h3-8,11,16,18H,2,9-10,12-13H2,1H3,(H,26,29)
• InChIKey: GYFSAQSRZOYMHE-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.91
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?

The IUPAC name of 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17062722) is 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?

The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CCCOc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(Cl)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?

The InChIKey is GYFSAQSRZOYMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c1-2-9-32-17-6-3-14(4-7-17)16-10-20-24(22(28)12-16)18(13-23(29)26-20)15-5-8-19(25)21(11-15)27(30)31/h3-8,11,16,18H,2,9-10,12-13H2,1H3,(H,26,29).

What are the key properties of 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?

4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 454.91 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-3-nitrophenyl)-7-(4-propoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17062722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).