2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid

C17H13NO3 — CID 156772109

IUPAC2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccccc1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H13NO3/c18-11-15(10-13-4-2-1-3-5-13)14-6-8-16(9-7-14)21-12-17(19)20/h1-10H,12H2,(H,19,20)/b15-10+
InChIKeyNYKOPGMLHIMKTO-XNTDXEJSSA-N
MW279.30 g/mol
LogP3.21
Rot. Bonds5

About 2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid

2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid (PubChem CID 156772109) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
PubChem CID156772109
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
SMILESN#C/C(=C\c1ccccc1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H13NO3/c18-11-15(10-13-4-2-1-3-5-13)14-6-8-16(9-7-14)21-12-17(19)20/h1-10H,12H2,(H,19,20)/b15-10+
InChIKeyNYKOPGMLHIMKTO-XNTDXEJSSA-N
XLogP3.21
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.21
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-(4-methoxyphenyl)ethenyl]phenoxy]acetic acid
CID 92939823
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
2-[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]-N-phenylacetamide
CID 21375367
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[4-[(Z)-1-cyano-2-phenylethenyl]phenyl] sulfamate
CID 23508524
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
2-[4-[(Z)-2-phenyl-1-(4-phenylmethoxyphenyl)ethenyl]phenoxy]acetic acid
CID 10526917
(Z)-2-[4-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl]-3-phenylprop-2-enenitrile
CID 134124818
4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
CID 2243378
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
CID 39112684
2-[4-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)phenoxy]acetic acid
CID 2981874

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid (CID 156772109) is 2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid is N#C/C(=C\c1ccccc1)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid?
The InChIKey is NYKOPGMLHIMKTO-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H13NO3/c18-11-15(10-13-4-2-1-3-5-13)14-6-8-16(9-7-14)21-12-17(19)20/h1-10H,12H2,(H,19,20)/b15-10+.
What are the key properties of 2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid?
2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid has a molecular weight of 279.30 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid is sourced from PubChem (CID 156772109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).