[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate

C25H20ClNO3 — CID 39114913

IUPAC[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2cccc(/C=C(/C#N)c3cccc(Cl)c3)c2)c1C
InChIInChI=1S/C25H20ClNO3/c1-17-6-3-11-24(18(17)2)29-16-25(28)30-23-10-4-7-19(13-23)12-21(15-27)20-8-5-9-22(26)14-20/h3-14H,16H2,1-2H3/b21-12-
InChIKeyLQIQXVFYOVTDMR-MTJSOVHGSA-N
MW417.89 g/mol
LogP6.01
Rot. Bonds6

About [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate

[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 39114913) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID39114913
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Name[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1cccc(OCC(=O)Oc2cccc(/C=C(/C#N)c3cccc(Cl)c3)c2)c1C
InChIInChI=1S/C25H20ClNO3/c1-17-6-3-11-24(18(17)2)29-16-25(28)30-23-10-4-7-19(13-23)12-21(15-27)20-8-5-9-22(26)14-20/h3-14H,16H2,1-2H3/b21-12-
InChIKeyLQIQXVFYOVTDMR-MTJSOVHGSA-N
XLogP6.01
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 56.01
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

[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 39115578
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115363
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenoxyacetate
CID 39115002
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2-chlorophenoxy)acetate
CID 39114812
methyl (E)-3-[3-[2-(4-chloro-2-methylphenoxy)acetyl]oxyphenyl]-2-cyanoprop-2-enoate
CID 19196884
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115141
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 3-chlorobenzoate
CID 39115126
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 4-(2,4-dichlorophenoxy)butanoate
CID 39115048
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 4-pyrrol-1-ylbenzoate
CID 39114951
[3-[(E)-2-cyano-2-phenylethenyl]phenyl] 2-phenylacetate
CID 39114997

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate (CID 39114913) is [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate is Cc1cccc(OCC(=O)Oc2cccc(/C=C(/C#N)c3cccc(Cl)c3)c2)c1C.
What is the InChIKey of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is LQIQXVFYOVTDMR-MTJSOVHGSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-17-6-3-11-24(18(17)2)29-16-25(28)30-23-10-4-7-19(13-23)12-21(15-27)20-8-5-9-22(26)14-20/h3-14H,16H2,1-2H3/b21-12-.
What are the key properties of [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate?
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 417.89 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 39114913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).