[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate

C25H21NO3 — CID 39112770

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
SMILESCCc1cccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2)c1
InChIInChI=1S/C25H21NO3/c1-2-19-7-6-10-24(16-19)28-18-25(27)29-23-13-11-20(12-14-23)15-22(17-26)21-8-4-3-5-9-21/h3-16H,2,18H2,1H3/b22-15-
InChIKeySTSFDCCLEXBFND-JCMHNJIXSA-N
MW383.45 g/mol
LogP5.30
Rot. Bonds7

About [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate (PubChem CID 39112770) has the molecular formula C25H21NO3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
PubChem CID39112770
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
SMILESCCc1cccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2)c1
InChIInChI=1S/C25H21NO3/c1-2-19-7-6-10-24(16-19)28-18-25(27)29-23-13-11-20(12-14-23)15-22(17-26)21-8-4-3-5-9-21/h3-16H,2,18H2,1H3/b22-15-
InChIKeySTSFDCCLEXBFND-JCMHNJIXSA-N
XLogP5.30
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate with MolForge

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Related Compounds

[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 39114321
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39114105
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39115256
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39115143
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
CID 39112684
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
CID 39114076
(4-ethylphenyl) 2-(3-acetylphenoxy)acetate
CID 78769344
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
CID 39113964
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
(2-formylphenyl) 2-(3-ethylphenoxy)acetate
CID 39199858

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate (CID 39112770) is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate is CCc1cccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2)c1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate?
The InChIKey is STSFDCCLEXBFND-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H21NO3/c1-2-19-7-6-10-24(16-19)28-18-25(27)29-23-13-11-20(12-14-23)15-22(17-26)21-8-4-3-5-9-21/h3-16H,2,18H2,1H3/b22-15-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate?
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate has a molecular weight of 383.45 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate is sourced from PubChem (CID 39112770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).