[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate

C23H17NO3 — CID 19170622

IUPAC[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C23H17NO3/c1-26-22-15-17(14-20(16-24)18-8-4-2-5-9-18)12-13-21(22)27-23(25)19-10-6-3-7-11-19/h2-15H,1H3/b20-14+
InChIKeyGDNXLCOQICZMFS-XSFVSMFZSA-N
MW355.39 g/mol
LogP4.98
Rot. Bonds5

About [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate

[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate (PubChem CID 19170622) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
PubChem CID19170622
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C23H17NO3/c1-26-22-15-17(14-20(16-24)18-8-4-2-5-9-18)12-13-21(22)27-23(25)19-10-6-3-7-11-19/h2-15H,1H3/b20-14+
InChIKeyGDNXLCOQICZMFS-XSFVSMFZSA-N
XLogP4.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 54.98
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

[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
CID 39114354
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19170563
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-bromobenzoate
CID 39114660
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate
CID 19170621
[4-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 19170568

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate (CID 19170622) is [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate is COc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate?
The InChIKey is GDNXLCOQICZMFS-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H17NO3/c1-26-22-15-17(14-20(16-24)18-8-4-2-5-9-18)12-13-21(22)27-23(25)19-10-6-3-7-11-19/h2-15H,1H3/b20-14+.
What are the key properties of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate?
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate has a molecular weight of 355.39 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 19170622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).