4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid

C15H11ClINO3 — CID 103790087

IUPAC4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2I)cc1
InChIInChI=1S/C15H11ClINO3/c16-11-5-6-13(17)12(7-11)14(19)18-8-9-1-3-10(4-2-9)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyUPIXBTIYWYHDMS-UHFFFAOYSA-N
MW415.61 g/mol
LogP3.57
Rot. Bonds4

About 4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid

4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid (PubChem CID 103790087) has the molecular formula C15H11ClINO3 and a molecular weight of 415.61 g/mol. Its IUPAC name is 4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid
PubChem CID103790087
Molecular FormulaC15H11ClINO3
Molecular Weight415.61 g/mol
Exact Mass414.95
IUPAC Name4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2I)cc1
InChIInChI=1S/C15H11ClINO3/c16-11-5-6-13(17)12(7-11)14(19)18-8-9-1-3-10(4-2-9)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21)
InChIKeyUPIXBTIYWYHDMS-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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

5-chloro-N-[[4-(ethoxymethyl)phenyl]methyl]-2-iodobenzamide
CID 46482881
N-(1-benzofuran-6-ylmethyl)-5-chloro-2-iodobenzamide
CID 166212980
methyl 2-[(5-chloro-2-iodobenzoyl)amino]acetate
CID 47190528
5-chloro-N-(5-hydroxypentyl)-2-iodobenzamide
CID 107342948
5-chloro-2-iodo-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 104579077
5-chloro-2-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107230315
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
5-chloro-2-iodo-N-[(5-methylthiophen-2-yl)methyl]benzamide
CID 47227109
5-chloro-2-iodo-N-[[3-(methanesulfonamido)phenyl]methyl]benzamide
CID 46453145
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 162055040
4-[[(2,3-difluorobenzoyl)amino]methyl]benzoic acid
CID 62648639
5-chloro-2-iodo-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 52589331

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid (CID 103790087) is 4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cc(Cl)ccc2I)cc1.
What is the InChIKey of 4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid?
The InChIKey is UPIXBTIYWYHDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClINO3/c16-11-5-6-13(17)12(7-11)14(19)18-8-9-1-3-10(4-2-9)15(20)21/h1-7H,8H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid?
4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid has a molecular weight of 415.61 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-2-iodobenzoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 103790087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).