4-[(2,3,5-triiodobenzoyl)amino]benzoic acid

C14H8I3NO3 — CID 63405162

IUPAC4-[(2,3,5-triiodobenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(I)cc(I)c2I)cc1
InChIInChI=1S/C14H8I3NO3/c15-8-5-10(12(17)11(16)6-8)13(19)18-9-3-1-7(2-4-9)14(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyWYDBJLKTPUPJBU-UHFFFAOYSA-N
MW618.93 g/mol
LogP4.45
Rot. Bonds3

About 4-[(2,3,5-triiodobenzoyl)amino]benzoic acid

4-[(2,3,5-triiodobenzoyl)amino]benzoic acid (PubChem CID 63405162) has the molecular formula C14H8I3NO3 and a molecular weight of 618.93 g/mol. Its IUPAC name is 4-[(2,3,5-triiodobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,3,5-triiodobenzoyl)amino]benzoic acid
PubChem CID63405162
Molecular FormulaC14H8I3NO3
Molecular Weight618.93 g/mol
Exact Mass618.76
IUPAC Name4-[(2,3,5-triiodobenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(I)cc(I)c2I)cc1
InChIInChI=1S/C14H8I3NO3/c15-8-5-10(12(17)11(16)6-8)13(19)18-9-3-1-7(2-4-9)14(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyWYDBJLKTPUPJBU-UHFFFAOYSA-N
XLogP4.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.93
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid
CID 3027490
N-[3,5-bis(phenylsulfanyl)phenyl]-2,3,5-triiodobenzamide
CID 46501325
2-hydroxy-3,5-diiodo-N-(4-phenylphenyl)benzamide
CID 90645537
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
N-[3-(hydroxymethyl)phenyl]-2,3,5-triiodobenzamide
CID 60629840
2,3,5-triiodobenzohydrazide
CID 15515243
N-tert-butyl-2,3,5-triiodobenzamide
CID 60629696
N-(4-benzoylphenyl)-2-iodobenzamide
CID 1010139
4-[(2,5-dibromobenzoyl)amino]benzoic acid
CID 114367797
4-iodo-N-[4-[(4-iodobenzoyl)amino]phenyl]benzamide
CID 4105689
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
2,2,3-trimethyl-3-[(2,3,5-triiodobenzoyl)amino]butanoic acid
CID 65261315

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,5-triiodobenzoyl)amino]benzoic acid?
The IUPAC name of 4-[(2,3,5-triiodobenzoyl)amino]benzoic acid (CID 63405162) is 4-[(2,3,5-triiodobenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,3,5-triiodobenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[(2,3,5-triiodobenzoyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cc(I)cc(I)c2I)cc1.
What is the InChIKey of 4-[(2,3,5-triiodobenzoyl)amino]benzoic acid?
The InChIKey is WYDBJLKTPUPJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8I3NO3/c15-8-5-10(12(17)11(16)6-8)13(19)18-9-3-1-7(2-4-9)14(20)21/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 4-[(2,3,5-triiodobenzoyl)amino]benzoic acid?
4-[(2,3,5-triiodobenzoyl)amino]benzoic acid has a molecular weight of 618.93 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,5-triiodobenzoyl)amino]benzoic acid is sourced from PubChem (CID 63405162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).