5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid

C18H15ClF3NO4 — CID 67175154

IUPAC5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(OCc2ccc(C(F)(F)F)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C18H15ClF3NO4/c1-2-16(24)23-15-6-4-11(8-12(15)17(25)26)27-9-10-3-5-13(14(19)7-10)18(20,21)22/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyOZIQIBBDBKMGSM-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.98
Rot. Bonds6

About 5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid

5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid (PubChem CID 67175154) has the molecular formula C18H15ClF3NO4 and a molecular weight of 401.77 g/mol. Its IUPAC name is 5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid.

Molecular Properties

Compound Name5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
PubChem CID67175154
Molecular FormulaC18H15ClF3NO4
Molecular Weight401.77 g/mol
Exact Mass401.06
IUPAC Name5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
SMILESCCC(=O)Nc1ccc(OCc2ccc(C(F)(F)F)c(Cl)c2)cc1C(=O)O
InChIInChI=1S/C18H15ClF3NO4/c1-2-16(24)23-15-6-4-11(8-12(15)17(25)26)27-9-10-3-5-13(14(19)7-10)18(20,21)22/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyOZIQIBBDBKMGSM-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-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 24994056
5-[(4-chloro-3-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid
CID 24994059
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
5-[(4-bromo-2-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid;5-[(3-chloro-4-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid;5-[(3,4-dichlorophenyl)methoxy]-2-(propanoylamino)benzoic acid;5-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid;5-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid
CID 173132679
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
CID 24995613
5-[(4-bromo-3-chlorophenyl)methoxy]-2-(propanoylamino)benzoic acid;5-[[4-bromo-2-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid;5-[(4-chloro-2-fluorophenyl)methoxy]-2-(propanoylamino)benzoic acid;5-[(2,4-difluorophenyl)methoxy]-2-(propanoylamino)benzoic acid
CID 173132373
2-(propanoylamino)-5-[[3-(propylamino)phenyl]methoxy]benzoic acid
CID 22033742
2-(propanoylamino)-5-[2-(trifluoromethyl)anilino]benzoic acid
CID 22033709
5-[(4-chloro-3-fluorophenoxy)methyl]-2-(cyclopropanecarbonylamino)benzoic acid
CID 24992129
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
2-chloro-5-[[4-(hydroxymethyl)phenyl]methoxy]benzoic acid
CID 106500475
2-chloro-5-[(4-methylphenoxy)methyl]benzoic acid
CID 117221957

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid?
The IUPAC name of 5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid (CID 67175154) is 5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid.
What is the SMILES notation for 5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid?
The canonical SMILES for 5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid is CCC(=O)Nc1ccc(OCc2ccc(C(F)(F)F)c(Cl)c2)cc1C(=O)O.
What is the InChIKey of 5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid?
The InChIKey is OZIQIBBDBKMGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO4/c1-2-16(24)23-15-6-4-11(8-12(15)17(25)26)27-9-10-3-5-13(14(19)7-10)18(20,21)22/h3-8H,2,9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid?
5-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-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-[[3-chloro-4-(trifluoromethyl)phenyl]methoxy]-2-(propanoylamino)benzoic acid is sourced from PubChem (CID 67175154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).