4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C25H25ClN2O5 — CID 17063830

About 4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17063830) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

• Compound Name: 4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
• PubChem CID: 17063830
• Molecular Formula: C25H25ClN2O5
• Molecular Weight: 468.94 g/mol
• Exact Mass: 468.15
• IUPAC Name: 4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
• SMILES: CC(C)COc1ccc(C2CC(=O)C3=C(C2)NC(=O)CC3c2ccc(Cl)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C25H25ClN2O5/c1-14(2)13-33-18-6-3-15(4-7-18)17-9-21-25(23(29)11-17)19(12-24(30)27-21)16-5-8-20(26)22(10-16)28(31)32/h3-8,10,14,17,19H,9,11-13H2,1-2H3,(H,27,30)
• InChIKey: KZXRYJHMIYJKOL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.94
LogP ≤ 5	5.29
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-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?

The IUPAC name of 4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17063830) is 4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

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

The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is CC(C)COc1ccc(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-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?

The InChIKey is KZXRYJHMIYJKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-14(2)13-33-18-6-3-15(4-7-18)17-9-21-25(23(29)11-17)19(12-24(30)27-21)16-5-8-20(26)22(10-16)28(31)32/h3-8,10,14,17,19H,9,11-13H2,1-2H3,(H,27,30).

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

4-(4-chloro-3-nitrophenyl)-7-[4-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 468.94 g/mol, XLogP of 5.29, 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-(2-methylpropoxy)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17063830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).