[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

C21H16N2O4 — CID 19211686

IUPAC[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1OC
InChIInChI=1S/C21H16N2O4/c1-25-19-9-5-16(12-20(19)26-2)6-10-21(24)27-18-7-3-15(4-8-18)11-17(13-22)14-23/h3-12H,1-2H3/b10-6+
InChIKeyFRSRWPSITQPMSR-UXBLZVDNSA-N
MW360.37 g/mol
LogP3.75
Rot. Bonds6

About [4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 19211686) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
PubChem CID19211686
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1OC
InChIInChI=1S/C21H16N2O4/c1-25-19-9-5-16(12-20(19)26-2)6-10-21(24)27-18-7-3-15(4-8-18)11-17(13-22)14-23/h3-12H,1-2H3/b10-6+
InChIKeyFRSRWPSITQPMSR-UXBLZVDNSA-N
XLogP3.75
TPSA92.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
(4-propylphenyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19184864
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 152820667
(3,4-dimethylphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 9097158
[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
(4-acetamidophenyl) 3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
CID 68927471
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] (E)-3-phenylprop-2-enoate
CID 39113486
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] (E)-3-(4-propoxyphenyl)prop-2-enoate
CID 19226980
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CID 19211686) is [4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1OC.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is FRSRWPSITQPMSR-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-25-19-9-5-16(12-20(19)26-2)6-10-21(24)27-18-7-3-15(4-8-18)11-17(13-22)14-23/h3-12H,1-2H3/b10-6+.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate?
[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 360.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19211686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).