4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid

C19H18ClF3O4 — CID 134132142

IUPAC4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
SMILESCc1cc(-c2cc(OC(F)(F)F)ccc2Cl)cc(C)c1OCCCC(=O)O
InChIInChI=1S/C19H18ClF3O4/c1-11-8-13(9-12(2)18(11)26-7-3-4-17(24)25)15-10-14(5-6-16(15)20)27-19(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)
InChIKeyKRJOUGOTSWPYDG-UHFFFAOYSA-N
MW402.80 g/mol
LogP5.77
Rot. Bonds7

About 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid

4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid (PubChem CID 134132142) has the molecular formula C19H18ClF3O4 and a molecular weight of 402.80 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
PubChem CID134132142
Molecular FormulaC19H18ClF3O4
Molecular Weight402.80 g/mol
Exact Mass402.08
IUPAC Name4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
SMILESCc1cc(-c2cc(OC(F)(F)F)ccc2Cl)cc(C)c1OCCCC(=O)O
InChIInChI=1S/C19H18ClF3O4/c1-11-8-13(9-12(2)18(11)26-7-3-4-17(24)25)15-10-14(5-6-16(15)20)27-19(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)
InChIKeyKRJOUGOTSWPYDG-UHFFFAOYSA-N
XLogP5.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.80
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chloro-m-tolyloxy)-butyric acid
CID 32028
6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11280986
6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 51003556
3-{4-[(2''-Chlorobiphenyl-3-yl)methoxy]phenyl}propanoic Acid
CID 51350404
4-(4-Chloro-2-cyclohexylphenoxy)butanoic acid
CID 43169594
6-chloro-5-o-tolyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53319286
3-[4-[(2-Chlorophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 82051616
3-[(2R)-6-(3-chloro-5-cyclobutyloxy-2-fluorophenyl)-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 134131874
4-[4-[2-Fluoro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
CID 134133297
4-[4-(5-Ethoxy-2-fluorophenyl)phenoxy]butanoic acid
CID 134133675
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2-methylphenoxy]butanoic acid
CID 134136175
4-[4-(2-Chloro-5-ethoxyphenyl)phenoxy]butanoic acid
CID 134141270

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid (CID 134132142) is 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid is Cc1cc(-c2cc(OC(F)(F)F)ccc2Cl)cc(C)c1OCCCC(=O)O.
What is the InChIKey of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid?
The InChIKey is KRJOUGOTSWPYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3O4/c1-11-8-13(9-12(2)18(11)26-7-3-4-17(24)25)15-10-14(5-6-16(15)20)27-19(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid?
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid has a molecular weight of 402.80 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid is sourced from PubChem (CID 134132142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).