4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid

C25H19ClFNO4 — CID 2230267

IUPAC4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19ClFNO4/c1-2-31-23-12-17(10-20(14-28)19-4-3-5-21(27)13-19)11-22(26)24(23)32-15-16-6-8-18(9-7-16)25(29)30/h3-13H,2,15H2,1H3,(H,29,30)/b20-10-
InChIKeyIZWWOHRTZCJVGW-JMIUGGIZSA-N
MW451.88 g/mol
LogP6.22
Rot. Bonds8

About 4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid

4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 2230267) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is 4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid
PubChem CID2230267
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Name4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19ClFNO4/c1-2-31-23-12-17(10-20(14-28)19-4-3-5-21(27)13-19)11-22(26)24(23)32-15-16-6-8-18(9-7-16)25(29)30/h3-13H,2,15H2,1H3,(H,29,30)/b20-10-
InChIKeyIZWWOHRTZCJVGW-JMIUGGIZSA-N
XLogP6.22
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 56.22
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid (CID 2230267) is 4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is IZWWOHRTZCJVGW-JMIUGGIZSA-N. The full InChI is InChI=1S/C25H19ClFNO4/c1-2-31-23-12-17(10-20(14-28)19-4-3-5-21(27)13-19)11-22(26)24(23)32-15-16-6-8-18(9-7-16)25(29)30/h3-13H,2,15H2,1H3,(H,29,30)/b20-10-.
What are the key properties of 4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid?
4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 451.88 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 2230267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).