4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid

C18H16ClF3O4 — CID 134155277

IUPAC4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid
SMILESCc1cc(OCCCC(=O)O)ccc1-c1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C18H16ClF3O4/c1-11-9-12(25-8-2-3-17(23)24)4-6-14(11)15-10-13(5-7-16(15)19)26-18(20,21)22/h4-7,9-10H,2-3,8H2,1H3,(H,23,24)
InChIKeyIXCGAOKQTBZAKH-UHFFFAOYSA-N
MW388.77 g/mol
LogP5.46
Rot. Bonds7

About 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid

4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid (PubChem CID 134155277) has the molecular formula C18H16ClF3O4 and a molecular weight of 388.77 g/mol. Its IUPAC name is 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid
PubChem CID134155277
Molecular FormulaC18H16ClF3O4
Molecular Weight388.77 g/mol
Exact Mass388.07
IUPAC Name4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid
SMILESCc1cc(OCCCC(=O)O)ccc1-c1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C18H16ClF3O4/c1-11-9-12(25-8-2-3-17(23)24)4-6-14(11)15-10-13(5-7-16(15)19)26-18(20,21)22/h4-7,9-10H,2-3,8H2,1H3,(H,23,24)
InChIKeyIXCGAOKQTBZAKH-UHFFFAOYSA-N
XLogP5.46
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.77
LogP ≤ 55.46
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
(R)-3-{4-[3-(4-chloro-2-phenoxy-phenoxy)-butoxy]-2-trifluoromethyl-phenyl}-propionic acid
CID 16085982
6-chloro-5-o-tolyl-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 53319286
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-2,6-dimethylphenoxy]butanoic acid
CID 134132142
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
4-[4-[2-Fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
CID 134142866
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid
CID 134146021
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
CID 134150245
4-[2,6-Difluoro-4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenoxy]butanoic acid
CID 134153562
4-[4-[2-Chloro-5-(3-fluorophenoxy)phenyl]phenoxy]butanoic acid
CID 134156096

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid?
The IUPAC name of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid (CID 134155277) is 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid is Cc1cc(OCCCC(=O)O)ccc1-c1cc(OC(F)(F)F)ccc1Cl.
What is the InChIKey of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid?
The InChIKey is IXCGAOKQTBZAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3O4/c1-11-9-12(25-8-2-3-17(23)24)4-6-14(11)15-10-13(5-7-16(15)19)26-18(20,21)22/h4-7,9-10H,2-3,8H2,1H3,(H,23,24).
What are the key properties of 4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid?
4-[4-[2-chloro-5-(trifluoromethoxy)phenyl]-3-methylphenoxy]butanoic acid has a molecular weight of 388.77 g/mol, XLogP of 5.46, 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]-3-methylphenoxy]butanoic acid is sourced from PubChem (CID 134155277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).