[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate

C21H21NO3 — CID 19170617

IUPAC[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C21H21NO3/c1-21(2,3)20(23)25-18-11-10-15(13-19(18)24-4)12-17(14-22)16-8-6-5-7-9-16/h5-13H,1-4H3/b17-12+
InChIKeyDHSNSZQORSVSMQ-SFQUDFHCSA-N
MW335.40 g/mol
LogP4.71
Rot. Bonds4

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

[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate (PubChem CID 19170617) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
PubChem CID19170617
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C21H21NO3/c1-21(2,3)20(23)25-18-11-10-15(13-19(18)24-4)12-17(14-22)16-8-6-5-7-9-16/h5-13H,1-4H3/b17-12+
InChIKeyDHSNSZQORSVSMQ-SFQUDFHCSA-N
XLogP4.71
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.71
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-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-diphenylacetate
CID 39114282
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,3-dibromo-3-phenylpropanoate
CID 19170621
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate
CID 39115301
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19170645
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-pyrrol-1-ylbenzoate
CID 39114354
[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-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23997169

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate (CID 19170617) is [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate is COc1cc(/C=C(\C#N)c2ccccc2)ccc1OC(=O)C(C)(C)C.
What is the InChIKey of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate?
The InChIKey is DHSNSZQORSVSMQ-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)20(23)25-18-11-10-15(13-19(18)24-4)12-17(14-22)16-8-6-5-7-9-16/h5-13H,1-4H3/b17-12+.
What are the key properties of [4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate?
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate has a molecular weight of 335.40 g/mol, XLogP of 4.71, 4 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 19170617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).