3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid

C18H12ClF3N2O3 — CID 71882429

IUPAC3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid
SMILESN#CC(=Cc1cccc(OCCC(=O)O)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H12ClF3N2O3/c19-15-8-13(18(20,21)22)10-24-17(15)12(9-23)6-11-2-1-3-14(7-11)27-5-4-16(25)26/h1-3,6-8,10H,4-5H2,(H,25,26)
InChIKeyACTXRRYFPMPKPM-UHFFFAOYSA-N
MW396.75 g/mol
LogP4.67
Rot. Bonds6

About 3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid

3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid (PubChem CID 71882429) has the molecular formula C18H12ClF3N2O3 and a molecular weight of 396.75 g/mol. Its IUPAC name is 3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid
PubChem CID71882429
Molecular FormulaC18H12ClF3N2O3
Molecular Weight396.75 g/mol
Exact Mass396.05
IUPAC Name3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid
SMILESN#CC(=Cc1cccc(OCCC(=O)O)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H12ClF3N2O3/c19-15-8-13(18(20,21)22)10-24-17(15)12(9-23)6-11-2-1-3-14(7-11)27-5-4-16(25)26/h1-3,6-8,10H,4-5H2,(H,25,26)
InChIKeyACTXRRYFPMPKPM-UHFFFAOYSA-N
XLogP4.67
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid
CID 75364813
3-[3-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]propanoic acid
CID 60603007
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106214
3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile
CID 74766248
3-[3-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]phenoxy]propanoic acid
CID 76877956
3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 47496767
3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid
CID 76877981
3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 71890818
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl)prop-2-enenitrile
CID 71881803
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
CID 131885829
CID 131885829

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid?
The IUPAC name of 3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid (CID 71882429) is 3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid is N#CC(=Cc1cccc(OCCC(=O)O)c1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid?
The InChIKey is ACTXRRYFPMPKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O3/c19-15-8-13(18(20,21)22)10-24-17(15)12(9-23)6-11-2-1-3-14(7-11)27-5-4-16(25)26/h1-3,6-8,10H,4-5H2,(H,25,26).
What are the key properties of 3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid?
3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid has a molecular weight of 396.75 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid is sourced from PubChem (CID 71882429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).