sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate

C17H13I3NNaO4 — CID 24832473

IUPACsodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate
SMILESCCNC(=O)c1c(I)cc(I)c(OC(C(=O)[O-])c2ccccc2)c1I.[Na+]
InChIInChI=1S/C17H14I3NO4.Na/c1-2-21-16(22)12-10(18)8-11(19)15(13(12)20)25-14(17(23)24)9-6-4-3-5-7-9;/h3-8,14H,2H2,1H3,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeyJLQYERFCPQHYHN-UHFFFAOYSA-M
MW699.00 g/mol
LogP0.12
Rot. Bonds6

About sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate

sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate (PubChem CID 24832473) has the molecular formula C17H13I3NNaO4 and a molecular weight of 699.00 g/mol. Its IUPAC name is sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate.

Molecular Properties

Compound Namesodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate
PubChem CID24832473
Molecular FormulaC17H13I3NNaO4
Molecular Weight699.00 g/mol
Exact Mass698.79
IUPAC Namesodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate
SMILESCCNC(=O)c1c(I)cc(I)c(OC(C(=O)[O-])c2ccccc2)c1I.[Na+]
InChIInChI=1S/C17H14I3NO4.Na/c1-2-21-16(22)12-10(18)8-11(19)15(13(12)20)25-14(17(23)24)9-6-4-3-5-7-9;/h3-8,14H,2H2,1H3,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeyJLQYERFCPQHYHN-UHFFFAOYSA-M
XLogP0.12
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.00
LogP ≤ 50.12
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

2-[3-[bis(2-hydroxyethyl)carbamoyl]-2,4,6-triiodophenoxy]-2-phenylacetic acid
CID 24832393
(2R)-2-phenyl-2-(2,4,6-triiodophenoxy)acetic acid
CID 98160072
disodium;2-[carboxylato(phenyl)methoxy]-2-phenylacetate
CID 91666684
2-methoxy-2-phenylacetate
CID 4569340
2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid
CID 24832391
4-[carboxy(phenyl)methoxy]-3,5-dipropylbenzoic acid
CID 19080432
(2S)-2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-phenylacetate
CID 6920360
(2R)-2-(3-bromophenoxy)-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7818419
N-ethyl-4-hydroxy-2-oxo-1-propoxyquinoline-3-carboxamide
CID 134233784
1-(2,2-diphenylethyl)-3-ethylurea
CID 47133841
2-amino-N-ethyl-2-phenylacetamide
CID 22262703
N-ethylbenzamide
CID 160772566

Frequently Asked Questions

What is the IUPAC name of sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate?
The IUPAC name of sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate (CID 24832473) is sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate.
What is the SMILES notation for sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate?
The canonical SMILES for sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate is CCNC(=O)c1c(I)cc(I)c(OC(C(=O)[O-])c2ccccc2)c1I.[Na+].
What is the InChIKey of sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate?
The InChIKey is JLQYERFCPQHYHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14I3NO4.Na/c1-2-21-16(22)12-10(18)8-11(19)15(13(12)20)25-14(17(23)24)9-6-4-3-5-7-9;/h3-8,14H,2H2,1H3,(H,21,22)(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate?
sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate has a molecular weight of 699.00 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[3-(ethylcarbamoyl)-2,4,6-triiodophenoxy]-2-phenylacetate is sourced from PubChem (CID 24832473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).