4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid

C13H15ClINO4 — CID 43360141

IUPAC4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid
SMILESCOc1cc(I)c(Cl)cc1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H15ClINO4/c1-16(5-3-4-12(17)18)13(19)8-6-9(14)10(15)7-11(8)20-2/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyBJJPPZRTBYDHLK-UHFFFAOYSA-N
MW411.62 g/mol
LogP2.89
Rot. Bonds6

About 4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid

4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid (PubChem CID 43360141) has the molecular formula C13H15ClINO4 and a molecular weight of 411.62 g/mol. Its IUPAC name is 4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid
PubChem CID43360141
Molecular FormulaC13H15ClINO4
Molecular Weight411.62 g/mol
Exact Mass410.97
IUPAC Name4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid
SMILESCOc1cc(I)c(Cl)cc1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C13H15ClINO4/c1-16(5-3-4-12(17)18)13(19)8-6-9(14)10(15)7-11(8)20-2/h6-7H,3-5H2,1-2H3,(H,17,18)
InChIKeyBJJPPZRTBYDHLK-UHFFFAOYSA-N
XLogP2.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(5-hydroxypentyl)-4-iodo-2-methoxy-N-methylbenzamide
CID 107202751
5-chloro-4-iodo-2-methoxy-N-methyl-N-(2-phenoxyethyl)benzamide
CID 55605627
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925
4-[(3-chloro-4-iodobenzoyl)-methylamino]butanoic acid
CID 103803012
5-chloro-N-[(1-hydroxycyclopentyl)methyl]-4-iodo-2-methoxy-N-methylbenzamide
CID 115759730
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
4-[(3-methoxypyridine-4-carbonyl)-methylamino]butanoic acid
CID 105063090
2-[(5-chloro-4-iodo-2-methoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79273925
N-butyl-2-methoxy-N,4,5-trimethylbenzamide
CID 110761549
5-chloro-N-(2-hydroxyethyl)-4-iodo-2-methoxybenzamide
CID 43419592
5-chloro-4-iodo-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119432128
5-chloro-4-iodo-2-methoxy-N-(2-methoxyethyl)-N-pentan-3-ylbenzamide
CID 55795933

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid (CID 43360141) is 4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid is COc1cc(I)c(Cl)cc1C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid?
The InChIKey is BJJPPZRTBYDHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO4/c1-16(5-3-4-12(17)18)13(19)8-6-9(14)10(15)7-11(8)20-2/h6-7H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid?
4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid has a molecular weight of 411.62 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-iodo-2-methoxybenzoyl)-methylamino]butanoic acid is sourced from PubChem (CID 43360141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).