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

C25H20FNO4 — CID 126396197

IUPAC4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20FNO4/c1-2-30-24-13-18(12-21(15-27)20-4-3-5-22(26)14-20)8-11-23(24)31-16-17-6-9-19(10-7-17)25(28)29/h3-14H,2,16H2,1H3,(H,28,29)/b21-12-
InChIKeyJCRGTFALAMPVEI-MTJSOVHGSA-N
MW417.44 g/mol
LogP5.57
Rot. Bonds8

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

4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 126396197) has the molecular formula C25H20FNO4 and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
PubChem CID126396197
Molecular FormulaC25H20FNO4
Molecular Weight417.44 g/mol
Exact Mass417.14
IUPAC Name4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20FNO4/c1-2-30-24-13-18(12-21(15-27)20-4-3-5-22(26)14-20)8-11-23(24)31-16-17-6-9-19(10-7-17)25(28)29/h3-14H,2,16H2,1H3,(H,28,29)/b21-12-
InChIKeyJCRGTFALAMPVEI-MTJSOVHGSA-N
XLogP5.57
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.44
LogP ≤ 55.57
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-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
CID 126398476
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 2203321
4-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
3-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3588953
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126398380
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
CID 2969273

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid (CID 126396197) is 4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is JCRGTFALAMPVEI-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H20FNO4/c1-2-30-24-13-18(12-21(15-27)20-4-3-5-22(26)14-20)8-11-23(24)31-16-17-6-9-19(10-7-17)25(28)29/h3-14H,2,16H2,1H3,(H,28,29)/b21-12-.
What are the key properties of 4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 417.44 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126396197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).