[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate

C26H23NO4 — CID 39115143

IUPAC[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
SMILESCCc1cccc(OCC(=O)Oc2cccc(/C=C(/C#N)c3ccccc3OC)c2)c1
InChIInChI=1S/C26H23NO4/c1-3-19-8-6-10-22(15-19)30-18-26(28)31-23-11-7-9-20(16-23)14-21(17-27)24-12-4-5-13-25(24)29-2/h4-16H,3,18H2,1-2H3/b21-14-
InChIKeyTXYBFPWXFACDAT-STZFKDTASA-N
MW413.47 g/mol
LogP5.31
Rot. Bonds8

About [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate

[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate (PubChem CID 39115143) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
PubChem CID39115143
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
SMILESCCc1cccc(OCC(=O)Oc2cccc(/C=C(/C#N)c3ccccc3OC)c2)c1
InChIInChI=1S/C26H23NO4/c1-3-19-8-6-10-22(15-19)30-18-26(28)31-23-11-7-9-20(16-23)14-21(17-27)24-12-4-5-13-25(24)29-2/h4-16H,3,18H2,1-2H3/b21-14-
InChIKeyTXYBFPWXFACDAT-STZFKDTASA-N
XLogP5.31
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.31
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

[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-(2-chlorophenoxy)acetate
CID 39115141
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39114105
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 39114321
[3-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-(4-ethoxyphenoxy)acetate
CID 39115252
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39112770
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3,4-dimethylbenzoate
CID 39115103
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 4-chlorobenzoate
CID 39115127
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] pyridine-4-carboxylate
CID 39115129
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-methoxybenzoate
CID 39114983
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 19180348

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate?
The IUPAC name of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate (CID 39115143) is [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate?
The canonical SMILES for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate is CCc1cccc(OCC(=O)Oc2cccc(/C=C(/C#N)c3ccccc3OC)c2)c1.
What is the InChIKey of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate?
The InChIKey is TXYBFPWXFACDAT-STZFKDTASA-N. The full InChI is InChI=1S/C26H23NO4/c1-3-19-8-6-10-22(15-19)30-18-26(28)31-23-11-7-9-20(16-23)14-21(17-27)24-12-4-5-13-25(24)29-2/h4-16H,3,18H2,1-2H3/b21-14-.
What are the key properties of [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate?
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate has a molecular weight of 413.47 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate is sourced from PubChem (CID 39115143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).