(2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

C32H21F6N3O7 — CID 126381276

About (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid

(2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126381276) has the molecular formula C32H21F6N3O7 and a molecular weight of 673.52 g/mol. Its IUPAC name is (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• PubChem CID: 126381276
• Molecular Formula: C32H21F6N3O7
• Molecular Weight: 673.52 g/mol
• Exact Mass: 673.13
• IUPAC Name: (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• SMILES: O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(/N=N/c2ccccc2)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H21F6N3O7/c33-31(34,35)20-8-4-6-18(16-20)29(45)47-25(26(28(43)44)48-30(46)19-7-5-9-21(17-19)32(36,37)38)27(42)39-22-12-14-24(15-13-22)41-40-23-10-2-1-3-11-23/h1-17,25-26H,(H,39,42)(H,43,44)/b41-40+/t25-,26+/m1/s1
• InChIKey: CPNMOIGALAGBSJ-MHSPNTTJSA-N
• XLogP: 7.61
• TPSA: 143.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.52
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The IUPAC name of (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126381276) is (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

What is the SMILES notation for (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The canonical SMILES for (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is O=C(O[C@H](C(=O)O)[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(/N=N/c2ccccc2)cc1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

The InChIKey is CPNMOIGALAGBSJ-MHSPNTTJSA-N. The full InChI is InChI=1S/C32H21F6N3O7/c33-31(34,35)20-8-4-6-18(16-20)29(45)47-25(26(28(43)44)48-30(46)19-7-5-9-21(17-19)32(36,37)38)27(42)39-22-12-14-24(15-13-22)41-40-23-10-2-1-3-11-23/h1-17,25-26H,(H,39,42)(H,43,44)/b41-40+/t25-,26+/m1/s1.

What are the key properties of (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid?

(2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 673.52 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-4-oxo-4-(4-phenyldiazenylanilino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126381276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).