2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid

C15H11ClINO3 — CID 104601404

IUPAC2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C15H11ClINO3/c16-12-8-10(17)5-6-13(12)18-14(19)7-9-3-1-2-4-11(9)15(20)21/h1-6,8H,7H2,(H,18,19)(H,20,21)
InChIKeyJIIQEBDHRVJWSA-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.82
Rot. Bonds4

About 2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid

2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid (PubChem CID 104601404) has the molecular formula C15H11ClINO3 and a molecular weight of 415.61 g/mol. Its IUPAC name is 2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid
PubChem CID104601404
Molecular FormulaC15H11ClINO3
Molecular Weight415.61 g/mol
Exact Mass414.95
IUPAC Name2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)Nc1ccc(I)cc1Cl
InChIInChI=1S/C15H11ClINO3/c16-12-8-10(17)5-6-13(12)18-14(19)7-9-3-1-2-4-11(9)15(20)21/h1-6,8H,7H2,(H,18,19)(H,20,21)
InChIKeyJIIQEBDHRVJWSA-UHFFFAOYSA-N
XLogP3.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 53.82
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-chloro-4-iodophenyl)-2-phenylacetamide
CID 1371739
3-chloro-4-[[2-(2-hydroxyphenyl)acetyl]amino]benzoic acid
CID 80722030
2-chloro-N-(2-chloro-4-iodophenyl)acetamide
CID 43701527
2-(4-aminophenyl)-N-(2-chloro-4-iodophenyl)acetamide
CID 43713303
2-[[2-(2-chlorophenyl)acetyl]amino]benzoic acid
CID 17296977
N-(2-chloro-4-iodophenyl)-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 55677449
2-[2-[(4-chloro-2,1,3-benzoxadiazol-7-yl)amino]-2-oxoethyl]benzoic acid
CID 56762052
N-(2-chloro-4-iodophenyl)naphthalene-1-carboxamide
CID 1370762
1-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 107605953
N-(4-amino-2-chlorophenyl)-2-(2-chlorophenyl)acetamide
CID 18069719
(2R)-2-amino-N-(2-chloro-4-iodophenyl)-2-phenylacetamide
CID 61180487
3-amino-N-(2-chloro-4-iodophenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 107605681

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid (CID 104601404) is 2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)Nc1ccc(I)cc1Cl.
What is the InChIKey of 2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid?
The InChIKey is JIIQEBDHRVJWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClINO3/c16-12-8-10(17)5-6-13(12)18-14(19)7-9-3-1-2-4-11(9)15(20)21/h1-6,8H,7H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid?
2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid has a molecular weight of 415.61 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloro-4-iodoanilino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).