methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate

C24H20N2O4 — CID 4875020

IUPACmethyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=C(C#N)c3ccccn3)cc2OC)cc1
InChIInChI=1S/C24H20N2O4/c1-28-23-14-18(13-20(15-25)21-5-3-4-12-26-21)8-11-22(23)30-16-17-6-9-19(10-7-17)24(27)29-2/h3-14H,16H2,1-2H3
InChIKeyQYWLVJADGADJOF-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.52
Rot. Bonds7

About methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate

methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate (PubChem CID 4875020) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate
PubChem CID4875020
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Namemethyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(C=C(C#N)c3ccccn3)cc2OC)cc1
InChIInChI=1S/C24H20N2O4/c1-28-23-14-18(13-20(15-25)21-5-3-4-12-26-21)8-11-22(23)30-16-17-6-9-19(10-7-17)24(27)29-2/h3-14H,16H2,1-2H3
InChIKeyQYWLVJADGADJOF-UHFFFAOYSA-N
XLogP4.52
TPSA81.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592
methyl 4-[[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate
CID 2683302
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126073208
2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18532266
2-[4-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 7946812
2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
methyl 4-[[4-[(Z)-benzimidazol-1-yliminomethyl]-2-methoxyphenoxy]methyl]benzoate
CID 9023669
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 4304437

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate (CID 4875020) is methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(C=C(C#N)c3ccccn3)cc2OC)cc1.
What is the InChIKey of methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate?
The InChIKey is QYWLVJADGADJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-28-23-14-18(13-20(15-25)21-5-3-4-12-26-21)8-11-22(23)30-16-17-6-9-19(10-7-17)24(27)29-2/h3-14H,16H2,1-2H3.
What are the key properties of methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate?
methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate has a molecular weight of 400.43 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-cyano-2-pyridin-2-ylethenyl)-2-methoxyphenoxy]methyl]benzoate is sourced from PubChem (CID 4875020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).