2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid

C14H15I3N2O5 — CID 24832391

IUPAC2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid
SMILESCCNC(=O)c1c(I)c(OCC(=O)O)c(I)c(C(=O)NCC)c1I
InChIInChI=1S/C14H15I3N2O5/c1-3-18-13(22)7-9(15)8(14(23)19-4-2)11(17)12(10(7)16)24-5-6(20)21/h3-5H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyZKSLRHHCHNTGQO-UHFFFAOYSA-N
MW671.99 g/mol
LogP2.46
Rot. Bonds7

About 2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid

2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid (PubChem CID 24832391) has the molecular formula C14H15I3N2O5 and a molecular weight of 671.99 g/mol. Its IUPAC name is 2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid
PubChem CID24832391
Molecular FormulaC14H15I3N2O5
Molecular Weight671.99 g/mol
Exact Mass671.81
IUPAC Name2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid
SMILESCCNC(=O)c1c(I)c(OCC(=O)O)c(I)c(C(=O)NCC)c1I
InChIInChI=1S/C14H15I3N2O5/c1-3-18-13(22)7-9(15)8(14(23)19-4-2)11(17)12(10(7)16)24-5-6(20)21/h3-5H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyZKSLRHHCHNTGQO-UHFFFAOYSA-N
XLogP2.46
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.99
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid?
The IUPAC name of 2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid (CID 24832391) is 2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid?
The canonical SMILES for 2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid is CCNC(=O)c1c(I)c(OCC(=O)O)c(I)c(C(=O)NCC)c1I.
What is the InChIKey of 2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid?
The InChIKey is ZKSLRHHCHNTGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15I3N2O5/c1-3-18-13(22)7-9(15)8(14(23)19-4-2)11(17)12(10(7)16)24-5-6(20)21/h3-5H2,1-2H3,(H,18,22)(H,19,23)(H,20,21).
What are the key properties of 2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid?
2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid has a molecular weight of 671.99 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(ethylcarbamoyl)-2,4,6-triiodophenoxy]acetic acid is sourced from PubChem (CID 24832391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).