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

C25H20ClNO5 — CID 39115363

IUPAC[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
SMILESCOc1ccc(/C(C#N)=C\c2cccc(OC(=O)COc3ccccc3Cl)c2)cc1OC
InChIInChI=1S/C25H20ClNO5/c1-29-23-11-10-18(14-24(23)30-2)19(15-27)12-17-6-5-7-20(13-17)32-25(28)16-31-22-9-4-3-8-21(22)26/h3-14H,16H2,1-2H3/b19-12-
InChIKeyOQUFVBOMHQKXLY-UNOMPAQXSA-N
MW449.89 g/mol
LogP5.41
Rot. Bonds8

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

[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate (PubChem CID 39115363) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
PubChem CID39115363
Molecular FormulaC25H20ClNO5
Molecular Weight449.89 g/mol
Exact Mass449.10
IUPAC Name[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
SMILESCOc1ccc(/C(C#N)=C\c2cccc(OC(=O)COc3ccccc3Cl)c2)cc1OC
InChIInChI=1S/C25H20ClNO5/c1-29-23-11-10-18(14-24(23)30-2)19(15-27)12-17-6-5-7-20(13-17)32-25(28)16-31-22-9-4-3-8-21(22)26/h3-14H,16H2,1-2H3/b19-12-
InChIKeyOQUFVBOMHQKXLY-UNOMPAQXSA-N
XLogP5.41
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.89
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115141
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 39114812
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 39115398
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 39115578
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
CID 39114524
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 39114913
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-methylpropanoate
CID 39115300
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-dimethylpropanoate
CID 39115301
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2,2-diphenylacetate
CID 39115328
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 39114296
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19166033
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate?
The IUPAC name of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate (CID 39115363) is [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate?
The canonical SMILES for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate is COc1ccc(/C(C#N)=C\c2cccc(OC(=O)COc3ccccc3Cl)c2)cc1OC.
What is the InChIKey of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate?
The InChIKey is OQUFVBOMHQKXLY-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-29-23-11-10-18(14-24(23)30-2)19(15-27)12-17-6-5-7-20(13-17)32-25(28)16-31-22-9-4-3-8-21(22)26/h3-14H,16H2,1-2H3/b19-12-.
What are the key properties of [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate?
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate has a molecular weight of 449.89 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 39115363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).