4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid

C13H14I3NO5 — CID 24836090

IUPAC4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(I)cc(I)c(C(=O)NCCO)c1I
InChIInChI=1S/C13H14I3NO5/c14-7-6-8(15)12(22-5-1-2-9(19)20)11(16)10(7)13(21)17-3-4-18/h6,18H,1-5H2,(H,17,21)(H,19,20)
InChIKeyPBDFJUGGJMCKBN-UHFFFAOYSA-N
MW644.97 g/mol
LogP2.47
Rot. Bonds8

About 4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid

4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid (PubChem CID 24836090) has the molecular formula C13H14I3NO5 and a molecular weight of 644.97 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid
PubChem CID24836090
Molecular FormulaC13H14I3NO5
Molecular Weight644.97 g/mol
Exact Mass644.80
IUPAC Name4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(I)cc(I)c(C(=O)NCCO)c1I
InChIInChI=1S/C13H14I3NO5/c14-7-6-8(15)12(22-5-1-2-9(19)20)11(16)10(7)13(21)17-3-4-18/h6,18H,1-5H2,(H,17,21)(H,19,20)
InChIKeyPBDFJUGGJMCKBN-UHFFFAOYSA-N
XLogP2.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.97
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
7-(2,4,6-triiodophenoxy)heptanoic acid
CID 22939822
16-(2,4,6-triiodophenoxy)hexadecanoic acid
CID 22939823
3-amino-N-(2-aminoethyl)-2,4,6-triiodobenzamide
CID 22102040
3-[2,3-dihydroxypropyl-[3-hydroxy-2-(hydroxymethyl)propanoyl]amino]-N-(2-hydroxyethyl)-2,4,6-triiodobenzamide
CID 57040132
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
sodium 3-(butylcarbamoyl)-2,4,6-triiodophenolate
CID 137321597
7-[(2,4,6-trimethylbenzoyl)amino]heptanoic acid
CID 24695626
4-(2,3,5,6-tetrafluorophenoxy)butanoic acid
CID 103288808
sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate
CID 24836059
3-[(2-iodo-4,5-dimethoxybenzoyl)amino]propanoic acid
CID 119177603
4-[(2-iodobenzoyl)amino]butanoic acid
CID 16775783

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid?
The IUPAC name of 4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid (CID 24836090) is 4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid.
What is the SMILES notation for 4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid?
The canonical SMILES for 4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid is O=C(O)CCCOc1c(I)cc(I)c(C(=O)NCCO)c1I.
What is the InChIKey of 4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid?
The InChIKey is PBDFJUGGJMCKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14I3NO5/c14-7-6-8(15)12(22-5-1-2-9(19)20)11(16)10(7)13(21)17-3-4-18/h6,18H,1-5H2,(H,17,21)(H,19,20).
What are the key properties of 4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid?
4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid has a molecular weight of 644.97 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethylcarbamoyl)-2,4,6-triiodophenoxy]butanoic acid is sourced from PubChem (CID 24836090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).