4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid

C25H20ClNO4 — CID 2203321

IUPAC4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20ClNO4/c1-2-30-24-14-18(13-21(15-27)19-8-10-22(26)11-9-19)5-12-23(24)31-16-17-3-6-20(7-4-17)25(28)29/h3-14H,2,16H2,1H3,(H,28,29)/b21-13-
InChIKeyOPAKYTYUGSVQHM-BKUYFWCQSA-N
MW433.89 g/mol
LogP6.08
Rot. Bonds8

About 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid

4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid (PubChem CID 2203321) has the molecular formula C25H20ClNO4 and a molecular weight of 433.89 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
PubChem CID2203321
Molecular FormulaC25H20ClNO4
Molecular Weight433.89 g/mol
Exact Mass433.11
IUPAC Name4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
SMILESCCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H20ClNO4/c1-2-30-24-14-18(13-21(15-27)19-8-10-22(26)11-9-19)5-12-23(24)31-16-17-3-6-20(7-4-17)25(28)29/h3-14H,2,16H2,1H3,(H,28,29)/b21-13-
InChIKeyOPAKYTYUGSVQHM-BKUYFWCQSA-N
XLogP6.08
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 56.08
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-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 21381865
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid (CID 2203321) is 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid is CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)ccc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
The InChIKey is OPAKYTYUGSVQHM-BKUYFWCQSA-N. The full InChI is InChI=1S/C25H20ClNO4/c1-2-30-24-14-18(13-21(15-27)19-8-10-22(26)11-9-19)5-12-23(24)31-16-17-3-6-20(7-4-17)25(28)29/h3-14H,2,16H2,1H3,(H,28,29)/b21-13-.
What are the key properties of 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid?
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid has a molecular weight of 433.89 g/mol, XLogP of 6.08, 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-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 2203321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).