4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid

C16H14INO3 — CID 43233757

IUPAC4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C16H14INO3/c17-14-3-1-2-13(10-14)15(19)18-9-8-11-4-6-12(7-5-11)16(20)21/h1-7,10H,8-9H2,(H,18,19)(H,20,21)
InChIKeyOZCKNCPHNAPENM-UHFFFAOYSA-N
MW395.20 g/mol
LogP2.96
Rot. Bonds5

About 4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid

4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid (PubChem CID 43233757) has the molecular formula C16H14INO3 and a molecular weight of 395.20 g/mol. Its IUPAC name is 4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid
PubChem CID43233757
Molecular FormulaC16H14INO3
Molecular Weight395.20 g/mol
Exact Mass395.00
IUPAC Name4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCNC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C16H14INO3/c17-14-3-1-2-13(10-14)15(19)18-9-8-11-4-6-12(7-5-11)16(20)21/h1-7,10H,8-9H2,(H,18,19)(H,20,21)
InChIKeyOZCKNCPHNAPENM-UHFFFAOYSA-N
XLogP2.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-3-iodobenzamide
CID 9217649
3-iodo-N-(2-sulfanylethyl)benzamide
CID 130616001
4-iodo-N-(2-phenylethyl)benzamide
CID 1348743
1-N,3-N-bis[2-(4-chlorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 1242332
3-N-benzyl-1-N-(2-phenylethyl)benzene-1,3-dicarboxamide
CID 109054092
N-(3-aminopropyl)-3-iodobenzamide
CID 28978873
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
4-[2-(thiophene-2-carbonylamino)ethyl]benzoic acid
CID 43233765
3-(2-benzamidoethyl)benzoic acid;ethane
CID 91475554
3-iodo-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 60682573
4-[2-[3-[3-(methylcarbamoyl)phenyl]propanoylamino]ethyl]benzoic acid
CID 120512961
3-[(3-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368761

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid (CID 43233757) is 4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid is O=C(O)c1ccc(CCNC(=O)c2cccc(I)c2)cc1.
What is the InChIKey of 4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid?
The InChIKey is OZCKNCPHNAPENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO3/c17-14-3-1-2-13(10-14)15(19)18-9-8-11-4-6-12(7-5-11)16(20)21/h1-7,10H,8-9H2,(H,18,19)(H,20,21).
What are the key properties of 4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid?
4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid has a molecular weight of 395.20 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-iodobenzoyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 43233757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).