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

C14H16I3NO4 — CID 71436319

IUPAC2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid
SMILESCCCC(=O)Nc1c(I)cc(I)c(OC(CC)C(=O)O)c1I
InChIInChI=1S/C14H16I3NO4/c1-3-5-10(19)18-12-7(15)6-8(16)13(11(12)17)22-9(4-2)14(20)21/h6,9H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLMWXAJLSERCIGC-UHFFFAOYSA-N
MW643.00 g/mol
LogP4.48
Rot. Bonds7

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

2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid (PubChem CID 71436319) has the molecular formula C14H16I3NO4 and a molecular weight of 643.00 g/mol. Its IUPAC name is 2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid.

Molecular Properties

Compound Name2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid
PubChem CID71436319
Molecular FormulaC14H16I3NO4
Molecular Weight643.00 g/mol
Exact Mass642.82
IUPAC Name2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid
SMILESCCCC(=O)Nc1c(I)cc(I)c(OC(CC)C(=O)O)c1I
InChIInChI=1S/C14H16I3NO4/c1-3-5-10(19)18-12-7(15)6-8(16)13(11(12)17)22-9(4-2)14(20)21/h6,9H,3-5H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyLMWXAJLSERCIGC-UHFFFAOYSA-N
XLogP4.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.00
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid?
The IUPAC name of 2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid (CID 71436319) is 2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid.
What is the SMILES notation for 2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid?
The canonical SMILES for 2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid is CCCC(=O)Nc1c(I)cc(I)c(OC(CC)C(=O)O)c1I.
What is the InChIKey of 2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid?
The InChIKey is LMWXAJLSERCIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16I3NO4/c1-3-5-10(19)18-12-7(15)6-8(16)13(11(12)17)22-9(4-2)14(20)21/h6,9H,3-5H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid?
2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid has a molecular weight of 643.00 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(butanoylamino)-2,4,6-triiodophenoxy]butanoic acid is sourced from PubChem (CID 71436319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).