2-(2,4-diiodo-3-octoxyphenoxy)acetic acid

C16H22I2O4 — CID 24832442

IUPAC2-(2,4-diiodo-3-octoxyphenoxy)acetic acid
SMILESCCCCCCCCOc1c(I)ccc(OCC(=O)O)c1I
InChIInChI=1S/C16H22I2O4/c1-2-3-4-5-6-7-10-21-16-12(17)8-9-13(15(16)18)22-11-14(19)20/h8-9H,2-7,10-11H2,1H3,(H,19,20)
InChIKeyGKKUOGHPILTIMB-UHFFFAOYSA-N
MW532.16 g/mol
LogP5.10
Rot. Bonds11

About 2-(2,4-diiodo-3-octoxyphenoxy)acetic acid

2-(2,4-diiodo-3-octoxyphenoxy)acetic acid (PubChem CID 24832442) has the molecular formula C16H22I2O4 and a molecular weight of 532.16 g/mol. Its IUPAC name is 2-(2,4-diiodo-3-octoxyphenoxy)acetic acid.

Molecular Properties

Compound Name2-(2,4-diiodo-3-octoxyphenoxy)acetic acid
PubChem CID24832442
Molecular FormulaC16H22I2O4
Molecular Weight532.16 g/mol
Exact Mass531.96
IUPAC Name2-(2,4-diiodo-3-octoxyphenoxy)acetic acid
SMILESCCCCCCCCOc1c(I)ccc(OCC(=O)O)c1I
InChIInChI=1S/C16H22I2O4/c1-2-3-4-5-6-7-10-21-16-12(17)8-9-13(15(16)18)22-11-14(19)20/h8-9H,2-7,10-11H2,1H3,(H,19,20)
InChIKeyGKKUOGHPILTIMB-UHFFFAOYSA-N
XLogP5.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.16
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,3-dihexoxy-1,4-diiodobenzene
CID 24814249
2-(4-docosoxyphenoxy)acetic acid
CID 139839551
4-hexoxy-3-iodobenzoic acid
CID 44828901
2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
CID 70523873
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
2-(2-dodecylphenoxy)acetic acid
CID 572415
2,3,4-tridodecoxybenzamide
CID 172754331
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-(4-octylphenoxy)acetic acid
CID 27145
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
2-(4-hexoxy-3,5-dimethoxyphenyl)acetic acid
CID 143268084
2-[4-[(2-pentoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid
CID 119219204

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diiodo-3-octoxyphenoxy)acetic acid?
The IUPAC name of 2-(2,4-diiodo-3-octoxyphenoxy)acetic acid (CID 24832442) is 2-(2,4-diiodo-3-octoxyphenoxy)acetic acid.
What is the SMILES notation for 2-(2,4-diiodo-3-octoxyphenoxy)acetic acid?
The canonical SMILES for 2-(2,4-diiodo-3-octoxyphenoxy)acetic acid is CCCCCCCCOc1c(I)ccc(OCC(=O)O)c1I.
What is the InChIKey of 2-(2,4-diiodo-3-octoxyphenoxy)acetic acid?
The InChIKey is GKKUOGHPILTIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22I2O4/c1-2-3-4-5-6-7-10-21-16-12(17)8-9-13(15(16)18)22-11-14(19)20/h8-9H,2-7,10-11H2,1H3,(H,19,20).
What are the key properties of 2-(2,4-diiodo-3-octoxyphenoxy)acetic acid?
2-(2,4-diiodo-3-octoxyphenoxy)acetic acid has a molecular weight of 532.16 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diiodo-3-octoxyphenoxy)acetic acid is sourced from PubChem (CID 24832442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).