4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid

C15H12INO4 — CID 43214190

IUPAC4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1)Nc1cccc(I)c1
InChIInChI=1S/C15H12INO4/c16-11-2-1-3-12(8-11)17-14(18)9-21-13-6-4-10(5-7-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyPCSHBCXBIJHRSU-UHFFFAOYSA-N
MW397.17 g/mol
LogP3.01
Rot. Bonds5

About 4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid

4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid (PubChem CID 43214190) has the molecular formula C15H12INO4 and a molecular weight of 397.17 g/mol. Its IUPAC name is 4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid
PubChem CID43214190
Molecular FormulaC15H12INO4
Molecular Weight397.17 g/mol
Exact Mass396.98
IUPAC Name4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1)Nc1cccc(I)c1
InChIInChI=1S/C15H12INO4/c16-11-2-1-3-12(8-11)17-14(18)9-21-13-6-4-10(5-7-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)
InChIKeyPCSHBCXBIJHRSU-UHFFFAOYSA-N
XLogP3.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-(3-iodophenyl)acetamide
CID 7738324
2-[4-(1,3-dithiolan-2-yl)phenoxy]-N-(3-iodophenyl)acetamide
CID 30274248
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 23796368
2-(4-chloro-3-methylphenoxy)-N-(3-iodophenyl)acetamide
CID 1343394
4-[[2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetyl]amino]benzoic acid
CID 18870384
4-[[3-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoyl]amino]benzoic acid
CID 17296397
4-(2-anilino-2-oxoethoxy)-N-phenylbenzamide
CID 10545541
methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate
CID 7694499
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231339
3-[(2-phenoxyacetyl)amino]benzamide
CID 910367
4-[2-(3-fluoroanilino)-2-oxoethoxy]benzamide
CID 7931240
3-(3-iodoanilino)-3-oxopropanoic acid
CID 62230564

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid (CID 43214190) is 4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid is O=C(COc1ccc(C(=O)O)cc1)Nc1cccc(I)c1.
What is the InChIKey of 4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid?
The InChIKey is PCSHBCXBIJHRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12INO4/c16-11-2-1-3-12(8-11)17-14(18)9-21-13-6-4-10(5-7-13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20).
What are the key properties of 4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid?
4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid has a molecular weight of 397.17 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-iodoanilino)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 43214190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).