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

C17H10ClF3N2O3 — CID 75364813

IUPAC2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1cccc(OCC(=O)O)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H10ClF3N2O3/c18-14-6-12(17(19,20)21)8-23-16(14)11(7-22)4-10-2-1-3-13(5-10)26-9-15(24)25/h1-6,8H,9H2,(H,24,25)/b11-4-
InChIKeyCXSRYFJAGCIJER-WCIBSUBMSA-N
MW382.73 g/mol
LogP4.28
Rot. Bonds5

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

2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid (PubChem CID 75364813) has the molecular formula C17H10ClF3N2O3 and a molecular weight of 382.73 g/mol. Its IUPAC name is 2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid
PubChem CID75364813
Molecular FormulaC17H10ClF3N2O3
Molecular Weight382.73 g/mol
Exact Mass382.03
IUPAC Name2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1cccc(OCC(=O)O)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H10ClF3N2O3/c18-14-6-12(17(19,20)21)8-23-16(14)11(7-22)4-10-2-1-3-13(5-10)26-9-15(24)25/h1-6,8H,9H2,(H,24,25)/b11-4-
InChIKeyCXSRYFJAGCIJER-WCIBSUBMSA-N
XLogP4.28
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 54.28
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

3-[3-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]propanoic acid
CID 71882429
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]acetic acid
CID 56832322
3-[[3-[(E)-2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]methyl]benzonitrile
CID 74766248
2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 156772109
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106214
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
3-(3-cyclopentyloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 71890818
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-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]oxyacetic acid
CID 115572196

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid (CID 75364813) is 2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid is N#C/C(=C/c1cccc(OCC(=O)O)c1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid?
The InChIKey is CXSRYFJAGCIJER-WCIBSUBMSA-N. The full InChI is InChI=1S/C17H10ClF3N2O3/c18-14-6-12(17(19,20)21)8-23-16(14)11(7-22)4-10-2-1-3-13(5-10)26-9-15(24)25/h1-6,8H,9H2,(H,24,25)/b11-4-.
What are the key properties of 2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid?
2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid has a molecular weight of 382.73 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethenyl]phenoxy]acetic acid is sourced from PubChem (CID 75364813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).