[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate

C26H22ClNO4 — CID 39114608

IUPAC[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2OC)cc1
InChIInChI=1S/C26H22ClNO4/c1-3-18-4-11-23(12-5-18)31-17-26(29)32-24-13-6-19(15-25(24)30-2)14-21(16-28)20-7-9-22(27)10-8-20/h4-15H,3,17H2,1-2H3/b21-14-
InChIKeyHOUADYXEWSPTFN-STZFKDTASA-N
MW447.92 g/mol
LogP5.96
Rot. Bonds8

About [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate

[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate (PubChem CID 39114608) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
PubChem CID39114608
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2OC)cc1
InChIInChI=1S/C26H22ClNO4/c1-3-18-4-11-23(12-5-18)31-17-26(29)32-24-13-6-19(15-25(24)30-2)14-21(16-28)20-7-9-22(27)10-8-20/h4-15H,3,17H2,1-2H3/b21-14-
InChIKeyHOUADYXEWSPTFN-STZFKDTASA-N
XLogP5.96
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19170598
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 39114321
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-triethoxybenzoate
CID 19175164
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 39114296
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
CID 39114524
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
(4-formyl-2-methoxyphenyl) 2-(4-chlorophenoxy)acetate
CID 39199766

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate?
The IUPAC name of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate (CID 39114608) is [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate?
The canonical SMILES for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate is CCc1ccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccc(Cl)cc3)cc2OC)cc1.
What is the InChIKey of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate?
The InChIKey is HOUADYXEWSPTFN-STZFKDTASA-N. The full InChI is InChI=1S/C26H22ClNO4/c1-3-18-4-11-23(12-5-18)31-17-26(29)32-24-13-6-19(15-25(24)30-2)14-21(16-28)20-7-9-22(27)10-8-20/h4-15H,3,17H2,1-2H3/b21-14-.
What are the key properties of [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate?
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate has a molecular weight of 447.92 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate is sourced from PubChem (CID 39114608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).