[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate

C22H23NO4 — CID 39115301

IUPAC[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(/C(C#N)=C\c2cccc(OC(=O)C(C)(C)C)c2)cc1OC
InChIInChI=1S/C22H23NO4/c1-22(2,3)21(24)27-18-8-6-7-15(12-18)11-17(14-23)16-9-10-19(25-4)20(13-16)26-5/h6-13H,1-5H3/b17-11-
InChIKeyYLTPIOGDWVDWFH-BOPFTXTBSA-N
MW365.43 g/mol
LogP4.72
Rot. Bonds5

About [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate

[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 39115301) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate
PubChem CID39115301
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate
SMILESCOc1ccc(/C(C#N)=C\c2cccc(OC(=O)C(C)(C)C)c2)cc1OC
InChIInChI=1S/C22H23NO4/c1-22(2,3)21(24)27-18-8-6-7-15(12-18)11-17(14-23)16-9-10-19(25-4)20(13-16)26-5/h6-13H,1-5H3/b17-11-
InChIKeyYLTPIOGDWVDWFH-BOPFTXTBSA-N
XLogP4.72
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.72
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-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39115300
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 39115398
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115328
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115363
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 39115388
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
CID 39114524
[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
(Z)-2,3-bis(3-methoxyphenyl)prop-2-enenitrile
CID 10945343
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 39115033
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate (CID 39115301) is [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate is COc1ccc(/C(C#N)=C\c2cccc(OC(=O)C(C)(C)C)c2)cc1OC.
What is the InChIKey of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is YLTPIOGDWVDWFH-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H23NO4/c1-22(2,3)21(24)27-18-8-6-7-15(12-18)11-17(14-23)16-9-10-19(25-4)20(13-16)26-5/h6-13H,1-5H3/b17-11-.
What are the key properties of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate?
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 365.43 g/mol, XLogP of 4.72, 5 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-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 39115301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).