5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid

C18H15ClF3NO4 — CID 24995613

IUPAC5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1C(=O)O
InChIInChI=1S/C18H15ClF3NO4/c1-2-16(24)23-14-5-3-10(7-12(14)17(25)26)9-27-15-6-4-11(8-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyXUZWEVIDSGBBMB-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.98
Rot. Bonds6

About 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid

5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid (PubChem CID 24995613) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
PubChem CID24995613
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1C(=O)O
InChIInChI=1S/C18H15ClF3NO4/c1-2-16(24)23-14-5-3-10(7-12(14)17(25)26)9-27-15-6-4-11(8-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyXUZWEVIDSGBBMB-UHFFFAOYSA-N
XLogP4.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 67175154
5-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 67175276
5-[(4-chloro-3-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid
CID 24994059
5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 24994056
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-phenylbenzamide
CID 155154021
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
CID 155154016
5-[(3-bromo-4-chlorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[(3-bromo-4-fluorophenoxy)methyl]-2-(propanoylamino)benzoic acid;5-[[3-bromo-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid;5-[(3,4-dibromophenoxy)methyl]-2-(propanoylamino)benzoic acid
CID 173132665
2-chloro-1-[(4-fluorophenyl)methoxy]-4-(trifluoromethyl)benzene
CID 91658261
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
(2S,3R)-2-[[3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 155154049
2-[(2-aminoacetyl)amino]-5-(trifluoromethyl)benzoic acid
CID 66270672
5-chloro-2-[3-[4-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 141007949

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid?
The IUPAC name of 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid (CID 24995613) is 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid.
What is the SMILES notation for 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid?
The canonical SMILES for 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(COc2ccc(C(F)(F)F)cc2Cl)cc1C(=O)O.
What is the InChIKey of 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid?
The InChIKey is XUZWEVIDSGBBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-2-16(24)23-14-5-3-10(7-12(14)17(25)26)9-27-15-6-4-11(8-13(15)19)18(20,21)22/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid?
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid has a molecular weight of 401.77 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid is sourced from PubChem (CID 24995613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).