5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide

C34H25Cl2N2O5P — CID 11342698

About 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide

5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide (PubChem CID 11342698) has the molecular formula C34H25Cl2N2O5P and a molecular weight of 643.46 g/mol. Its IUPAC name is 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide
• PubChem CID: 11342698
• Molecular Formula: C34H25Cl2N2O5P
• Molecular Weight: 643.46 g/mol
• Exact Mass: 642.09
• IUPAC Name: 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide
• SMILES: O=CC(Cc1cc(Cl)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C34H25Cl2N2O5P/c35-24-18-23(33(40)30(20-24)34(41)37-32-17-16-25(38(42)43)21-31(32)36)19-29(22-39)44(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-18,20-22,40H,19H2,(H,37,41)
• InChIKey: URZRHRBFHGEOMC-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 109.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.46
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide?

The IUPAC name of 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide (CID 11342698) is 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide.

What is the SMILES notation for 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide?

The canonical SMILES for 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide is O=CC(Cc1cc(Cl)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide?

The InChIKey is URZRHRBFHGEOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25Cl2N2O5P/c35-24-18-23(33(40)30(20-24)34(41)37-32-17-16-25(38(42)43)21-31(32)36)19-29(22-39)44(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-18,20-22,40H,19H2,(H,37,41).

What are the key properties of 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide?

5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide has a molecular weight of 643.46 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[3-oxo-2-(triphenyl-λ5-phosphanylidene)propyl]benzamide is sourced from PubChem (CID 11342698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).