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

C39H29Cl2N2O4P — CID 11169937

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

5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[2-phenyl-2-(triphenyl-λ5-phosphanylidene)ethyl]benzamide (PubChem CID 11169937) has the molecular formula C39H29Cl2N2O4P and a molecular weight of 691.55 g/mol. Its IUPAC name is 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[2-phenyl-2-(triphenyl-λ5-phosphanylidene)ethyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[2-phenyl-2-(triphenyl-λ5-phosphanylidene)ethyl]benzamide
• PubChem CID: 11169937
• Molecular Formula: C39H29Cl2N2O4P
• Molecular Weight: 691.55 g/mol
• Exact Mass: 690.12
• IUPAC Name: 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[2-phenyl-2-(triphenyl-λ5-phosphanylidene)ethyl]benzamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)cc(CC(c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1O
• InChI: InChI=1S/C39H29Cl2N2O4P/c40-29-23-28(38(44)34(25-29)39(45)42-36-22-21-30(43(46)47)26-35(36)41)24-37(27-13-5-1-6-14-27)48(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-23,25-26,44H,24H2,(H,42,45)
• InChIKey: ARLLOMRFGRETTP-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.55
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-phenyl-2-(triphenyl-λ5-phosphanylidene)ethyl]benzamide?

The IUPAC name of 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[2-phenyl-2-(triphenyl-λ5-phosphanylidene)ethyl]benzamide (CID 11169937) is 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[2-phenyl-2-(triphenyl-λ5-phosphanylidene)ethyl]benzamide.

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

The canonical SMILES for 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[2-phenyl-2-(triphenyl-λ5-phosphanylidene)ethyl]benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)cc(CC(c2ccccc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1O.

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

The InChIKey is ARLLOMRFGRETTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29Cl2N2O4P/c40-29-23-28(38(44)34(25-29)39(45)42-36-22-21-30(43(46)47)26-35(36)41)24-37(27-13-5-1-6-14-27)48(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-23,25-26,44H,24H2,(H,42,45).

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

5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[2-phenyl-2-(triphenyl-λ5-phosphanylidene)ethyl]benzamide has a molecular weight of 691.55 g/mol, XLogP of 8.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-3-[2-phenyl-2-(triphenyl-λ5-phosphanylidene)ethyl]benzamide is sourced from PubChem (CID 11169937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).