sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate

C18H15I3NNaO4 — CID 24836059

IUPACsodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate
SMILESCCC(Oc1c(I)cc(I)c(C(=O)NCc2ccccc2)c1I)C(=O)[O-].[Na+]
InChIInChI=1S/C18H16I3NO4.Na/c1-2-13(18(24)25)26-16-12(20)8-11(19)14(15(16)21)17(23)22-9-10-6-4-3-5-7-10;/h3-8,13H,2,9H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyKJLONFDCABLVFL-UHFFFAOYSA-M
MW713.02 g/mol
LogP0.34
Rot. Bonds7

About sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate

sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate (PubChem CID 24836059) has the molecular formula C18H15I3NNaO4 and a molecular weight of 713.02 g/mol. Its IUPAC name is sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate.

Molecular Properties

Compound Namesodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate
PubChem CID24836059
Molecular FormulaC18H15I3NNaO4
Molecular Weight713.02 g/mol
Exact Mass712.80
IUPAC Namesodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate
SMILESCCC(Oc1c(I)cc(I)c(C(=O)NCc2ccccc2)c1I)C(=O)[O-].[Na+]
InChIInChI=1S/C18H16I3NO4.Na/c1-2-13(18(24)25)26-16-12(20)8-11(19)14(15(16)21)17(23)22-9-10-6-4-3-5-7-10;/h3-8,13H,2,9H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1
InChIKeyKJLONFDCABLVFL-UHFFFAOYSA-M
XLogP0.34
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.02
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[3-(diethylcarbamoyl)-2,4,6-triiodophenoxy]butanoate
CID 24836071
sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate
CID 24832473
N-benzyl-3-ethoxy-5-iodo-4-propoxybenzamide
CID 3971537
[2-(benzylamino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7555759
(2S)-N-benzyl-2-naphthalen-1-yloxybutanamide
CID 30377459
(2S,3R)-2-(benzylcarbamoylamino)-3-methylpentanoate
CID 7177499
N-benzyl-2-(3-methoxyphenoxy)butanamide
CID 13206446
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
N-benzyl-2-iodo-4-methylbenzamide
CID 100523072
N-benzyl-2-(3-chlorophenoxy)butanamide
CID 13232174
N-benzyl-2-(4-chlorophenoxy)butanamide
CID 13232190
1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate?
The IUPAC name of sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate (CID 24836059) is sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate.
What is the SMILES notation for sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate?
The canonical SMILES for sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate is CCC(Oc1c(I)cc(I)c(C(=O)NCc2ccccc2)c1I)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate?
The InChIKey is KJLONFDCABLVFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16I3NO4.Na/c1-2-13(18(24)25)26-16-12(20)8-11(19)14(15(16)21)17(23)22-9-10-6-4-3-5-7-10;/h3-8,13H,2,9H2,1H3,(H,22,23)(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate?
sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate has a molecular weight of 713.02 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(benzylcarbamoyl)-2,4,6-triiodophenoxy]butanoate is sourced from PubChem (CID 24836059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).