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

C26H16F6INO7 — CID 126384591

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

(2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (PubChem CID 126384591) has the molecular formula C26H16F6INO7 and a molecular weight of 695.31 g/mol. Its IUPAC name is (2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
• PubChem CID: 126384591
• Molecular Formula: C26H16F6INO7
• Molecular Weight: 695.31 g/mol
• Exact Mass: 694.99
• IUPAC Name: (2R,3R)-4-(4-iodoanilino)-4-oxo-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(I)cc1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H16F6INO7/c27-25(28,29)15-5-1-3-13(11-15)23(38)40-19(21(35)34-18-9-7-17(33)8-10-18)20(22(36)37)41-24(39)14-4-2-6-16(12-14)26(30,31)32/h1-12,19-20H,(H,34,35)(H,36,37)/t19-,20-/m1/s1
• InChIKey: FSFMDSVQYXBWJO-WOJBJXKFSA-N
• XLogP: 5.80
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.31
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid (CID 126384591) is (2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid.

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

The canonical SMILES for (2R,3R)-4-(4-iodoanilino)-4-oxo-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(I)cc1)c1cccc(C(F)(F)F)c1.

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

The InChIKey is FSFMDSVQYXBWJO-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H16F6INO7/c27-25(28,29)15-5-1-3-13(11-15)23(38)40-19(21(35)34-18-9-7-17(33)8-10-18)20(22(36)37)41-24(39)14-4-2-6-16(12-14)26(30,31)32/h1-12,19-20H,(H,34,35)(H,36,37)/t19-,20-/m1/s1.

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

(2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid has a molecular weight of 695.31 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-(4-iodoanilino)-4-oxo-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid is sourced from PubChem (CID 126384591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).