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

C19H16FNO4 — CID 126398476

IUPAC2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1OCC(=O)O
InChIInChI=1S/C19H16FNO4/c1-2-24-18-9-13(6-7-17(18)25-12-19(22)23)8-15(11-21)14-4-3-5-16(20)10-14/h3-10H,2,12H2,1H3,(H,22,23)/b15-8-
InChIKeyTWAWALNFVRCJPO-NVNXTCNLSA-N
MW341.34 g/mol
LogP3.75
Rot. Bonds7

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

2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid (PubChem CID 126398476) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
PubChem CID126398476
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1OCC(=O)O
InChIInChI=1S/C19H16FNO4/c1-2-24-18-9-13(6-7-17(18)25-12-19(22)23)8-15(11-21)14-4-3-5-16(20)10-14/h3-10H,2,12H2,1H3,(H,22,23)/b15-8-
InChIKeyTWAWALNFVRCJPO-NVNXTCNLSA-N
XLogP3.75
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3588953
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396701
(Z)-2-(3,4-diethoxyphenyl)-3-phenylprop-2-enenitrile
CID 1395387
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
3-[[3-[4-(carboxymethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4557211
2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-ethoxyphenoxy]acetic acid
CID 4112827
2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
CID 6210247
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]-2-ethoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid (CID 126398476) is 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid?
The InChIKey is TWAWALNFVRCJPO-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-2-24-18-9-13(6-7-17(18)25-12-19(22)23)8-15(11-21)14-4-3-5-16(20)10-14/h3-10H,2,12H2,1H3,(H,22,23)/b15-8-.
What are the key properties of 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid?
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 341.34 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 126398476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).