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

C26H23NO4 — CID 39114321

IUPAC[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
SMILESCCc1cccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2OC)c1
InChIInChI=1S/C26H23NO4/c1-3-19-8-7-11-23(15-19)30-18-26(28)31-24-13-12-20(16-25(24)29-2)14-22(17-27)21-9-5-4-6-10-21/h4-16H,3,18H2,1-2H3/b22-14-
InChIKeyLBVGZLJDXBPOSC-HMAPJEAMSA-N
MW413.47 g/mol
LogP5.31
Rot. Bonds8

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

[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate (PubChem CID 39114321) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
PubChem CID39114321
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
SMILESCCc1cccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2OC)c1
InChIInChI=1S/C26H23NO4/c1-3-19-8-7-11-23(15-19)30-18-26(28)31-24-13-12-20(16-25(24)29-2)14-22(17-27)21-9-5-4-6-10-21/h4-16H,3,18H2,1-2H3/b22-14-
InChIKeyLBVGZLJDXBPOSC-HMAPJEAMSA-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

[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39112770
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 19180348
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
CID 39114524
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 19170662
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 23987837
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 39114608
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(3-ethylphenoxy)acetate
CID 39115143
[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-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 19170658
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate
CID 19228090

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate?
The IUPAC name of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate (CID 39114321) is [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate?
The canonical SMILES for [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate is CCc1cccc(OCC(=O)Oc2ccc(/C=C(/C#N)c3ccccc3)cc2OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate?
The InChIKey is LBVGZLJDXBPOSC-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H23NO4/c1-3-19-8-7-11-23(15-19)30-18-26(28)31-24-13-12-20(16-25(24)29-2)14-22(17-27)21-9-5-4-6-10-21/h4-16H,3,18H2,1-2H3/b22-14-.
What are the key properties of [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate?
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 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 [4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(3-ethylphenoxy)acetate is sourced from PubChem (CID 39114321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).