2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide

C22H18ClFIN5O6 — CID 174442096

About 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide

2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide (PubChem CID 174442096) has the molecular formula C22H18ClFIN5O6 and a molecular weight of 629.77 g/mol. Its IUPAC name is 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide
• PubChem CID: 174442096
• Molecular Formula: C22H18ClFIN5O6
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.00
• IUPAC Name: 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide
• SMILES: CCONC(=O)c1ccc(Nc2c([N+](=O)[O-])cc(C(=O)NO)c(Nc3ccc(I)cc3Cl)c2F)cc1
• InChI: InChI=1S/C22H18ClFIN5O6/c1-2-36-29-21(31)11-3-6-13(7-4-11)26-20-17(30(34)35)10-14(22(32)28-33)19(18(20)24)27-16-8-5-12(25)9-15(16)23/h3-10,26-27,33H,2H2,1H3,(H,28,32)(H,29,31)
• InChIKey: CNVFUWYLBYXOQE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 154.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide?

The IUPAC name of 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide (CID 174442096) is 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide.

What is the SMILES notation for 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide?

The canonical SMILES for 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide is CCONC(=O)c1ccc(Nc2c([N+](=O)[O-])cc(C(=O)NO)c(Nc3ccc(I)cc3Cl)c2F)cc1.

What is the InChIKey of 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide?

The InChIKey is CNVFUWYLBYXOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFIN5O6/c1-2-36-29-21(31)11-3-6-13(7-4-11)26-20-17(30(34)35)10-14(22(32)28-33)19(18(20)24)27-16-8-5-12(25)9-15(16)23/h3-10,26-27,33H,2H2,1H3,(H,28,32)(H,29,31).

What are the key properties of 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide?

2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide has a molecular weight of 629.77 g/mol, XLogP of 5.28, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4-iodoanilino)-4-[4-(ethoxycarbamoyl)anilino]-3-fluoro-N-hydroxy-5-nitrobenzamide is sourced from PubChem (CID 174442096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).