methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate

C22H16ClF3O4 — CID 12531846

IUPACmethyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClF3O4/c1-28-21(27)20(30-19-4-2-3-15(13-19)22(24,25)26)14-5-9-17(10-6-14)29-18-11-7-16(23)8-12-18/h2-13,20H,1H3
InChIKeyASDWEMAWCZRMOH-UHFFFAOYSA-N
MW436.81 g/mol
LogP6.44
Rot. Bonds6

About methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate

methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate (PubChem CID 12531846) has the molecular formula C22H16ClF3O4 and a molecular weight of 436.81 g/mol. Its IUPAC name is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate
PubChem CID12531846
Molecular FormulaC22H16ClF3O4
Molecular Weight436.81 g/mol
Exact Mass436.07
IUPAC Namemethyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCOC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16ClF3O4/c1-28-21(27)20(30-19-4-2-3-15(13-19)22(24,25)26)14-5-9-17(10-6-14)29-18-11-7-16(23)8-12-18/h2-13,20H,1H3
InChIKeyASDWEMAWCZRMOH-UHFFFAOYSA-N
XLogP6.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.81
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2r)-(4-Chlorophenyl)[3-(Trifluoromethyl)phenoxy]ethanoic Acid
CID 12082255
Metaglidasen
CID 9949411
(2s)-(4-Chlorophenyl)[3-(Trifluoromethyl)phenoxy]ethanoic Acid
CID 12082256
(R)-3-{4-[3-(4-chloro-2-phenoxy-phenoxy)-butoxy]-2-trifluoromethyl-phenyl}-propionic acid
CID 16085982
Methyl 3-[2-(4-chlorophenoxy)ethoxy]-2-phenylacrylate
CID 1798806
(+/-)-2-(4-Chlorophenoxy)-3-(3-phenoxyphenyl)propanoic acid
CID 25110733
(+/-)-2-(4-Chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 25110744
(R)-2-(4-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 44590001
(S)-2-(4-chlorophenoxy)-3-(4-phenoxyphenyl)propanoic acid
CID 44590002
(+/-)-2-(4-Chlorophenoxy)-3-(2-(trifluoromethyl)phenyl)propanoic acid
CID 44589898
(+/-)-2-(4-Chlorophenoxy)-3-(2-phenoxyphenyl)propanoic acid
CID 44589899
2-[4-Chloro-3-(trifluoromethyl)phenoxy]-3-phenylpropanoic acid
CID 57399155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate (CID 12531846) is methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate is COC(=O)C(Oc1cccc(C(F)(F)F)c1)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is ASDWEMAWCZRMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3O4/c1-28-21(27)20(30-19-4-2-3-15(13-19)22(24,25)26)14-5-9-17(10-6-14)29-18-11-7-16(23)8-12-18/h2-13,20H,1H3.
What are the key properties of methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate?
methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 436.81 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-chlorophenoxy)phenyl]-2-[3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 12531846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).