[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate

C26H22FNO4 — CID 39114207

IUPAC[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OC(=O)COc1c(C)cccc1C
InChIInChI=1S/C26H22FNO4/c1-17-7-6-8-18(2)26(17)31-16-25(29)32-23-12-11-19(14-24(23)30-3)13-20(15-28)21-9-4-5-10-22(21)27/h4-14H,16H2,1-3H3/b20-13-
InChIKeyXHHUHBCPYDUUDP-MOSHPQCFSA-N
MW431.46 g/mol
LogP5.50
Rot. Bonds7

About [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate (PubChem CID 39114207) has the molecular formula C26H22FNO4 and a molecular weight of 431.46 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
PubChem CID39114207
Molecular FormulaC26H22FNO4
Molecular Weight431.46 g/mol
Exact Mass431.15
IUPAC Name[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
SMILESCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OC(=O)COc1c(C)cccc1C
InChIInChI=1S/C26H22FNO4/c1-17-7-6-8-18(2)26(17)31-16-25(29)32-23-12-11-19(14-24(23)30-3)13-20(15-28)21-9-4-5-10-22(21)27/h4-14H,16H2,1-3H3/b20-13-
InChIKeyXHHUHBCPYDUUDP-MOSHPQCFSA-N
XLogP5.50
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.50
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

[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 39114205
[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
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3,3-diphenylpropanoate
CID 39114181
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3671106
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39114223
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-chloro-6-fluorobenzoate
CID 39114418

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate?
The IUPAC name of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate (CID 39114207) is [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate?
The canonical SMILES for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate is COc1cc(/C=C(/C#N)c2ccccc2F)ccc1OC(=O)COc1c(C)cccc1C.
What is the InChIKey of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate?
The InChIKey is XHHUHBCPYDUUDP-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H22FNO4/c1-17-7-6-8-18(2)26(17)31-16-25(29)32-23-12-11-19(14-24(23)30-3)13-20(15-28)21-9-4-5-10-22(21)27/h4-14H,16H2,1-3H3/b20-13-.
What are the key properties of [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate?
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate has a molecular weight of 431.46 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 39114207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).