3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid

C18H15ClF3NO4 — CID 67174941

IUPAC3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
SMILESCC(=O)CN(COc1ccc(C(F)(F)F)c(Cl)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H15ClF3NO4/c1-11(24)9-23(13-4-2-3-12(7-13)17(25)26)10-27-14-5-6-15(16(19)8-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyJGDJLYLNZGTMKZ-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.49
Rot. Bonds7

About 3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid

3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid (PubChem CID 67174941) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is 3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
PubChem CID67174941
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
SMILESCC(=O)CN(COc1ccc(C(F)(F)F)c(Cl)c1)c1cccc(C(=O)O)c1
InChIInChI=1S/C18H15ClF3NO4/c1-11(24)9-23(13-4-2-3-12(7-13)17(25)26)10-27-14-5-6-15(16(19)8-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)
InChIKeyJGDJLYLNZGTMKZ-UHFFFAOYSA-N
XLogP4.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[3-fluoro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67174692
3-[(4-chloro-3-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid
CID 67175046
3-[[2-chloro-4-(trifluoromethoxy)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175821
3-[[4-fluoro-2-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid
CID 67175101
3-[(4-chloro-2-fluorophenoxy)methyl-(2-oxopropyl)amino]benzoic acid
CID 67174813
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
6-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl]-3-fluoropyridine-2-carboxylic acid
CID 155153836
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
N-[[3-chloro-4-(trifluoromethyl)phenoxy]-phenylcarbamoyl]-N,2-dimethylpropanamide
CID 88726575
3-(2-chloro-N-methylanilino)benzoic acid
CID 117029299
5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 67175154
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
The IUPAC name of 3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid (CID 67174941) is 3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid.
What is the SMILES notation for 3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
The canonical SMILES for 3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid is CC(=O)CN(COc1ccc(C(F)(F)F)c(Cl)c1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
The InChIKey is JGDJLYLNZGTMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-11(24)9-23(13-4-2-3-12(7-13)17(25)26)10-27-14-5-6-15(16(19)8-14)18(20,21)22/h2-8H,9-10H2,1H3,(H,25,26).
What are the key properties of 3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid?
3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid has a molecular weight of 401.77 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-(trifluoromethyl)phenoxy]methyl-(2-oxopropyl)amino]benzoic acid is sourced from PubChem (CID 67174941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).