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

C25H21NO3 — CID 39112684

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-2-28-23-12-8-20(9-13-23)17-25(27)29-24-14-10-19(11-15-24)16-22(18-26)21-6-4-3-5-7-21/h3-16H,2,17H2,1H3/b22-16-
InChIKeyBMPUFMDYNZEAKU-JWGURIENSA-N
MW383.45 g/mol
LogP5.30
Rot. Bonds7

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

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate (PubChem CID 39112684) 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-(4-ethoxyphenyl)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
PubChem CID39112684
Molecular FormulaC25H21NO3
Molecular Weight383.45 g/mol
Exact Mass383.15
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H21NO3/c1-2-28-23-12-8-20(9-13-23)17-25(27)29-24-14-10-19(11-15-24)16-22(18-26)21-6-4-3-5-7-21/h3-16H,2,17H2,1H3/b22-16-
InChIKeyBMPUFMDYNZEAKU-JWGURIENSA-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'}

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Related Compounds

[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39112770
4-[(Z)-1-cyano-2-(4-ethoxyphenyl)ethenyl]benzonitrile
CID 2232217
(Z)-2-(4-bromophenyl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6240625
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
2-[4-[(Z)-1-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 156772109
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
CID 6210247
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] butanoate
CID 39113811
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-phenylpropanoate
CID 39113964
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate (CID 39112684) is [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate is CCOc1ccc(CC(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate?
The InChIKey is BMPUFMDYNZEAKU-JWGURIENSA-N. The full InChI is InChI=1S/C25H21NO3/c1-2-28-23-12-8-20(9-13-23)17-25(27)29-24-14-10-19(11-15-24)16-22(18-26)21-6-4-3-5-7-21/h3-16H,2,17H2,1H3/b22-16-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)acetate?
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(4-ethoxyphenyl)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-(4-ethoxyphenyl)acetate is sourced from PubChem (CID 39112684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).