4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid

C14H9I2NO4 — CID 3027490

IUPAC4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(I)c(O)c(I)c2)cc1
InChIInChI=1S/C14H9I2NO4/c15-10-5-8(6-11(16)12(10)18)13(19)17-9-3-1-7(2-4-9)14(20)21/h1-6,18H,(H,17,19)(H,20,21)
InChIKeyCWGMDUCXETVCOH-UHFFFAOYSA-N
MW509.04 g/mol
LogP3.55
Rot. Bonds3

About 4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid

4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid (PubChem CID 3027490) has the molecular formula C14H9I2NO4 and a molecular weight of 509.04 g/mol. Its IUPAC name is 4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid
PubChem CID3027490
Molecular FormulaC14H9I2NO4
Molecular Weight509.04 g/mol
Exact Mass508.86
IUPAC Name4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(I)c(O)c(I)c2)cc1
InChIInChI=1S/C14H9I2NO4/c15-10-5-8(6-11(16)12(10)18)13(19)17-9-3-1-7(2-4-9)14(20)21/h1-6,18H,(H,17,19)(H,20,21)
InChIKeyCWGMDUCXETVCOH-UHFFFAOYSA-N
XLogP3.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.04
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
4-hydroxy-3,5-diiodobenzoic acid
CID 12065
4-[(2,3,5-triiodobenzoyl)amino]benzoic acid
CID 63405162
4-[[4-(hydroxycarbamoyl)phenyl]carbamoyl]benzoic acid
CID 86231405
4-[[4-[[4-[(4-carboxyphenyl)carbamoyl]phenyl]-dimethylsilyl]benzoyl]amino]benzoic acid
CID 102014802
1-N,3-N,5-N-tris(4-iodophenyl)benzene-1,3,5-tricarboxamide
CID 102258249
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
N-(4-acetamidophenyl)-3-iodo-4-methylbenzamide
CID 1014195
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
4-(bicyclo[10.3.1]hexadeca-1(16),12,14-triene-14-carbonylamino)benzoic acid
CID 71724461
4-[[4-[4-[(4-carboxyphenyl)carbamoyl]phenoxy]benzoyl]amino]benzoic acid
CID 1113230
4-iodo-N-[4-[(4-iodobenzoyl)amino]phenyl]benzamide
CID 4105689

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid?
The IUPAC name of 4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid (CID 3027490) is 4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid?
The canonical SMILES for 4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cc(I)c(O)c(I)c2)cc1.
What is the InChIKey of 4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid?
The InChIKey is CWGMDUCXETVCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9I2NO4/c15-10-5-8(6-11(16)12(10)18)13(19)17-9-3-1-7(2-4-9)14(20)21/h1-6,18H,(H,17,19)(H,20,21).
What are the key properties of 4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid?
4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid has a molecular weight of 509.04 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-hydroxy-3,5-diiodobenzoyl)amino]benzoic acid is sourced from PubChem (CID 3027490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).