2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid

C17H12FNO3 — CID 2229489

IUPAC2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1ccc(OCC(=O)O)cc1)c1cccc(F)c1
InChIInChI=1S/C17H12FNO3/c18-15-3-1-2-13(9-15)14(10-19)8-12-4-6-16(7-5-12)22-11-17(20)21/h1-9H,11H2,(H,20,21)/b14-8-
InChIKeyOPEODDCRPWASHA-ZSOIEALJSA-N
MW297.29 g/mol
LogP3.35
Rot. Bonds5

About 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid

2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid (PubChem CID 2229489) has the molecular formula C17H12FNO3 and a molecular weight of 297.29 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
PubChem CID2229489
Molecular FormulaC17H12FNO3
Molecular Weight297.29 g/mol
Exact Mass297.08
IUPAC Name2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
SMILESN#C/C(=C/c1ccc(OCC(=O)O)cc1)c1cccc(F)c1
InChIInChI=1S/C17H12FNO3/c18-15-3-1-2-13(9-15)14(10-19)8-12-4-6-16(7-5-12)22-11-17(20)21/h1-9H,11H2,(H,20,21)/b14-8-
InChIKeyOPEODDCRPWASHA-ZSOIEALJSA-N
XLogP3.35
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
CID 126398476
2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 156772109
2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2975998
2-[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid
CID 92939823
2-[4-[(E)-2-cyano-2-(3-nitrophenyl)ethenyl]phenoxy]acetate
CID 2219171
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 1250195
2-(3-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enenitrile
CID 1252261
3-[[4-[(E)-2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]methyl]benzoate
CID 2271021
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 1266361

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid (CID 2229489) is 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid is N#C/C(=C/c1ccc(OCC(=O)O)cc1)c1cccc(F)c1.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid?
The InChIKey is OPEODDCRPWASHA-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H12FNO3/c18-15-3-1-2-13(9-15)14(10-19)8-12-4-6-16(7-5-12)22-11-17(20)21/h1-9H,11H2,(H,20,21)/b14-8-.
What are the key properties of 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid?
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid has a molecular weight of 297.29 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid is sourced from PubChem (CID 2229489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).