2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid

C19H17ClF3IO4 — CID 70586256

IUPAC2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid
SMILESCCC(CC)(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1I)C(=O)O
InChIInChI=1S/C19H17ClF3IO4/c1-3-18(4-2,17(25)26)28-16-10-12(6-7-14(16)24)27-15-8-5-11(9-13(15)20)19(21,22)23/h5-10H,3-4H2,1-2H3,(H,25,26)
InChIKeyJGQIZHPXDFZYPG-UHFFFAOYSA-N
MW528.69 g/mol
LogP6.78
Rot. Bonds7

About 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid

2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid (PubChem CID 70586256) has the molecular formula C19H17ClF3IO4 and a molecular weight of 528.69 g/mol. Its IUPAC name is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid
PubChem CID70586256
Molecular FormulaC19H17ClF3IO4
Molecular Weight528.69 g/mol
Exact Mass527.98
IUPAC Name2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid
SMILESCCC(CC)(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1I)C(=O)O
InChIInChI=1S/C19H17ClF3IO4/c1-3-18(4-2,17(25)26)28-16-10-12(6-7-14(16)24)27-15-8-5-11(9-13(15)20)19(21,22)23/h5-10H,3-4H2,1-2H3,(H,25,26)
InChIKeyJGQIZHPXDFZYPG-UHFFFAOYSA-N
XLogP6.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.78
H-Bond Donors ≤ 51
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-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid?
The IUPAC name of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid (CID 70586256) is 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid?
The canonical SMILES for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid is CCC(CC)(Oc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1I)C(=O)O.
What is the InChIKey of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid?
The InChIKey is JGQIZHPXDFZYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3IO4/c1-3-18(4-2,17(25)26)28-16-10-12(6-7-14(16)24)27-15-8-5-11(9-13(15)20)19(21,22)23/h5-10H,3-4H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid?
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid has a molecular weight of 528.69 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-iodophenoxy]-2-ethylbutanoic acid is sourced from PubChem (CID 70586256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).