2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid

C22H21ClF3NO4 — CID 162551748

IUPAC2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Cl)cc1-c1ccc(C(C=O)N2CCCC2)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C22H21ClF3NO4/c1-13(21(29)30)31-20-7-5-15(23)11-17(20)14-4-6-16(18(10-14)22(24,25)26)19(12-28)27-8-2-3-9-27/h4-7,10-13,19H,2-3,8-9H2,1H3,(H,29,30)
InChIKeyFZPBGGWKHYHKAW-UHFFFAOYSA-N
MW455.86 g/mol
LogP5.21
Rot. Bonds7

About 2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid

2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid (PubChem CID 162551748) has the molecular formula C22H21ClF3NO4 and a molecular weight of 455.86 g/mol. Its IUPAC name is 2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
PubChem CID162551748
Molecular FormulaC22H21ClF3NO4
Molecular Weight455.86 g/mol
Exact Mass455.11
IUPAC Name2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
SMILESCC(Oc1ccc(Cl)cc1-c1ccc(C(C=O)N2CCCC2)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C22H21ClF3NO4/c1-13(21(29)30)31-20-7-5-15(23)11-17(20)14-4-6-16(18(10-14)22(24,25)26)19(12-28)27-8-2-3-9-27/h4-7,10-13,19H,2-3,8-9H2,1H3,(H,29,30)
InChIKeyFZPBGGWKHYHKAW-UHFFFAOYSA-N
XLogP5.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.86
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-chloro-2-[4-morpholin-4-ylsulfonyl-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid
CID 11598424
2-[4-chloro-2-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]phenoxy]acetate
CID 149159502
(2S)-2-[4-chloro-2-(4-morpholin-4-ylsulfonylphenyl)phenoxy]propanoic acid
CID 11750653
(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylpropylcarbamoyl)phenyl]phenoxy]propanoic acid
CID 11646867
(2S)-2-[4-chloro-2-[3-fluoro-4-(2-methylbutan-2-ylcarbamoyl)phenyl]phenoxy]propanoic acid
CID 11567692
2-[4-chloro-2-(cyclopenten-1-yl)phenoxy]propanoic acid
CID 138686161
(2S)-2-[4-chloro-2-[4-[ethyl(propan-2-yl)carbamoyl]-3-fluorophenyl]phenoxy]propanoic acid
CID 59736997
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
4-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]benzoic acid
CID 53228331
4-(2,5-dichlorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333223
(2S)-2-[2-(4-carbamoyl-3-fluorophenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
CID 70658283
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid (CID 162551748) is 2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid is CC(Oc1ccc(Cl)cc1-c1ccc(C(C=O)N2CCCC2)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
The InChIKey is FZPBGGWKHYHKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3NO4/c1-13(21(29)30)31-20-7-5-15(23)11-17(20)14-4-6-16(18(10-14)22(24,25)26)19(12-28)27-8-2-3-9-27/h4-7,10-13,19H,2-3,8-9H2,1H3,(H,29,30).
What are the key properties of 2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid?
2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid has a molecular weight of 455.86 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[4-(2-oxo-1-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)phenyl]phenoxy]propanoic acid is sourced from PubChem (CID 162551748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).