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

C25H19ClNO4- — CID 2203320

IUPAC4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
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)/p-1/b21-13-
InChIKeyOPAKYTYUGSVQHM-BKUYFWCQSA-M
MW432.88 g/mol
LogP4.75
Rot. Bonds8

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

4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate (PubChem CID 2203320) has the molecular formula C25H19ClNO4- and a molecular weight of 432.88 g/mol. Its IUPAC name is 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
PubChem CID2203320
Molecular FormulaC25H19ClNO4-
Molecular Weight432.88 g/mol
Exact Mass432.10
IUPAC Name4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
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)/p-1/b21-13-
InChIKeyOPAKYTYUGSVQHM-BKUYFWCQSA-M
XLogP4.75
TPSA82.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(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-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoate
CID 2202747
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083
(E)-2-benzoyl-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enenitrile
CID 21381865
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
4-[(2-ethoxy-4-formylphenoxy)methyl]benzoate
CID 4745695
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate?
The IUPAC name of 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate (CID 2203320) is 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate?
The canonical SMILES for 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate 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]benzoate?
The InChIKey is OPAKYTYUGSVQHM-BKUYFWCQSA-M. 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)/p-1/b21-13-.
What are the key properties of 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate?
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate has a molecular weight of 432.88 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 2203320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).