2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid

C15H8ClF3O5 — CID 151751548

IUPAC2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1OC(F)(F)F
InChIInChI=1S/C15H8ClF3O5/c16-8-1-3-9(4-2-8)23-10-5-6-11(13(20)14(21)22)12(7-10)24-15(17,18)19/h1-7H,(H,21,22)
InChIKeyROQWROVZDJCNRA-UHFFFAOYSA-N
MW360.67 g/mol
LogP4.30
Rot. Bonds5

About 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid

2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid (PubChem CID 151751548) has the molecular formula C15H8ClF3O5 and a molecular weight of 360.67 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid
PubChem CID151751548
Molecular FormulaC15H8ClF3O5
Molecular Weight360.67 g/mol
Exact Mass360.00
IUPAC Name2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1OC(F)(F)F
InChIInChI=1S/C15H8ClF3O5/c16-8-1-3-9(4-2-8)23-10-5-6-11(13(20)14(21)22)12(7-10)24-15(17,18)19/h1-7H,(H,21,22)
InChIKeyROQWROVZDJCNRA-UHFFFAOYSA-N
XLogP4.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.67
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid 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

2-(trifluoromethoxy)-4-tri(propan-2-yl)silyloxybenzoic acid
CID 142396089
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
1-[2-chloro-4-(4-chlorophenoxy)phenyl]ethanone
CID 677479
(4-chlorophenyl)-[4-(trifluoromethoxy)phenyl]methanone
CID 3021169
ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
CID 167437593
2-bromo-1-[5-chloro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619292
[4-fluoro-3-(trifluoromethoxy)phenyl] carbamate
CID 175536040
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
1,4-bis(4-chlorophenoxy)benzene
CID 10996522
5-chloro-2-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 103694050
4-hydroxy-2-(trifluoromethoxy)benzoyl chloride
CID 134639001
2-(4-bromophenoxy)-4-chlorobenzoic acid
CID 55225362

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid (CID 151751548) is 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(Oc2ccc(Cl)cc2)cc1OC(F)(F)F.
What is the InChIKey of 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid?
The InChIKey is ROQWROVZDJCNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF3O5/c16-8-1-3-9(4-2-8)23-10-5-6-11(13(20)14(21)22)12(7-10)24-15(17,18)19/h1-7H,(H,21,22).
What are the key properties of 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid?
2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid has a molecular weight of 360.67 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)-2-(trifluoromethoxy)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 151751548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).