2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid

C13H11ClINO4 — CID 79273925

IUPAC2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(Cl)c(I)cc1OC
InChIInChI=1S/C13H11ClINO4/c1-3-4-16(7-12(17)18)13(19)8-5-9(14)10(15)6-11(8)20-2/h1,5-6H,4,7H2,2H3,(H,17,18)
InChIKeyJHUHMFWODQXZGQ-UHFFFAOYSA-N
MW407.59 g/mol
LogP2.11
Rot. Bonds5

About 2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid

2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid (PubChem CID 79273925) has the molecular formula C13H11ClINO4 and a molecular weight of 407.59 g/mol. Its IUPAC name is 2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid
PubChem CID79273925
Molecular FormulaC13H11ClINO4
Molecular Weight407.59 g/mol
Exact Mass406.94
IUPAC Name2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(Cl)c(I)cc1OC
InChIInChI=1S/C13H11ClINO4/c1-3-4-16(7-12(17)18)13(19)8-5-9(14)10(15)6-11(8)20-2/h1,5-6H,4,7H2,2H3,(H,17,18)
InChIKeyJHUHMFWODQXZGQ-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279574
2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79277898
4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 43360141
5-chloro-N-(2-hydroxyethyl)-4-iodo-2-methoxybenzamide
CID 43419592
4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid
CID 103153008
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[(2-methoxypyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79280456
5-chloro-4-iodo-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119432128
5-chloro-N-[2-(ethylamino)ethyl]-4-iodo-2-methoxybenzamide
CID 119507340
5-chloro-N-(2-hydroxy-4-methylpentyl)-4-iodo-2-methoxybenzamide
CID 103771614
5-chloro-N-(5-hydroxypentyl)-4-iodo-2-methoxy-N-methylbenzamide
CID 107202751
5-chloro-4-iodo-2-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 55606907

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid (CID 79273925) is 2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cc(Cl)c(I)cc1OC.
What is the InChIKey of 2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid?
The InChIKey is JHUHMFWODQXZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClINO4/c1-3-4-16(7-12(17)18)13(19)8-5-9(14)10(15)6-11(8)20-2/h1,5-6H,4,7H2,2H3,(H,17,18).
What are the key properties of 2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid?
2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid has a molecular weight of 407.59 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79273925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).