[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate

C21H19NO4 — CID 39114369

IUPAC[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2OC)ccc1OC(=O)C1CC1
InChIInChI=1S/C21H19NO4/c1-24-18-6-4-3-5-17(18)16(13-22)11-14-7-10-19(20(12-14)25-2)26-21(23)15-8-9-15/h3-7,10-12,15H,8-9H2,1-2H3/b16-11-
InChIKeyUWRCFXAMTAMUBA-WJDWOHSUSA-N
MW349.39 g/mol
LogP4.08
Rot. Bonds6

About [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate

[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate (PubChem CID 39114369) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate
PubChem CID39114369
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2OC)ccc1OC(=O)C1CC1
InChIInChI=1S/C21H19NO4/c1-24-18-6-4-3-5-17(18)16(13-22)11-14-7-10-19(20(12-14)25-2)26-21(23)15-8-9-15/h3-7,10-12,15H,8-9H2,1-2H3/b16-11-
InChIKeyUWRCFXAMTAMUBA-WJDWOHSUSA-N
XLogP4.08
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.08
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-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 39114327
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 5-bromofuran-2-carboxylate
CID 39114420
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-chloro-6-fluorobenzoate
CID 39114418
[4-[(Z)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 733849
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39114453
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39113074
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 39114770
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate
CID 39114181
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate (CID 39114369) is [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate is COc1cc(/C=C(/C#N)c2ccccc2OC)ccc1OC(=O)C1CC1.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate?
The InChIKey is UWRCFXAMTAMUBA-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H19NO4/c1-24-18-6-4-3-5-17(18)16(13-22)11-14-7-10-19(20(12-14)25-2)26-21(23)15-8-9-15/h3-7,10-12,15H,8-9H2,1-2H3/b16-11-.
What are the key properties of [4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate?
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.08, 6 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-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] cyclopropanecarboxylate is sourced from PubChem (CID 39114369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).