[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate

C26H23NO4 — CID 39115578

IUPAC[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCOc1ccc(/C(C#N)=C\c2cccc(OC(=O)COc3cccc(C)c3C)c2)cc1
InChIInChI=1S/C26H23NO4/c1-18-6-4-9-25(19(18)2)30-17-26(28)31-24-8-5-7-20(15-24)14-22(16-27)21-10-12-23(29-3)13-11-21/h4-15H,17H2,1-3H3/b22-14-
InChIKeyIDEIVWMCZJYZIY-HMAPJEAMSA-N
MW413.47 g/mol
LogP5.36
Rot. Bonds7

About [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate

[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 39115578) has the molecular formula C26H23NO4 and a molecular weight of 413.47 g/mol. Its IUPAC name is [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID39115578
Molecular FormulaC26H23NO4
Molecular Weight413.47 g/mol
Exact Mass413.16
IUPAC Name[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
SMILESCOc1ccc(/C(C#N)=C\c2cccc(OC(=O)COc3cccc(C)c3C)c2)cc1
InChIInChI=1S/C26H23NO4/c1-18-6-4-9-25(19(18)2)30-17-26(28)31-24-8-5-7-20(15-24)14-22(16-27)21-10-12-23(29-3)13-11-21/h4-15H,17H2,1-3H3/b22-14-
InChIKeyIDEIVWMCZJYZIY-HMAPJEAMSA-N
XLogP5.36
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.47
LogP ≤ 55.36
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-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 39114913
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-chloroacetate
CID 39115519
[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
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-methoxybenzoate
CID 39115537
[3-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]phenyl] 2-(2-chlorophenoxy)acetate
CID 39115141
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 39115398
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 2-(3-methoxyphenoxy)acetate
CID 39114524
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 2-(2,3-dimethylphenoxy)acetate
CID 19180132
[3-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-chlorophenoxy)acetate
CID 39114892
[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

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate (CID 39115578) is [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate is COc1ccc(/C(C#N)=C\c2cccc(OC(=O)COc3cccc(C)c3C)c2)cc1.
What is the InChIKey of [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is IDEIVWMCZJYZIY-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H23NO4/c1-18-6-4-9-25(19(18)2)30-17-26(28)31-24-8-5-7-20(15-24)14-22(16-27)21-10-12-23(29-3)13-11-21/h4-15H,17H2,1-3H3/b22-14-.
What are the key properties of [3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate?
[3-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 413.47 g/mol, XLogP of 5.36, 7 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-(4-methoxyphenyl)ethenyl]phenyl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 39115578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).