4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile

C25H16N4O2 — CID 141019313

IUPAC4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile
SMILESCCOc1cc(C#N)c(-c2ccccc2C#N)c(C#N)c1-c1c(C#N)cccc1OC
InChIInChI=1S/C25H16N4O2/c1-3-31-22-11-18(14-28)23(19-9-5-4-7-16(19)12-26)20(15-29)25(22)24-17(13-27)8-6-10-21(24)30-2/h4-11H,3H2,1-2H3
InChIKeyMCYLXPPOHZHUPI-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.91
Rot. Bonds5

About 4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile

4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile (PubChem CID 141019313) has the molecular formula C25H16N4O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile
PubChem CID141019313
Molecular FormulaC25H16N4O2
Molecular Weight404.43 g/mol
Exact Mass404.13
IUPAC Name4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile
SMILESCCOc1cc(C#N)c(-c2ccccc2C#N)c(C#N)c1-c1c(C#N)cccc1OC
InChIInChI=1S/C25H16N4O2/c1-3-31-22-11-18(14-28)23(19-9-5-4-7-16(19)12-26)20(15-29)25(22)24-17(13-27)8-6-10-21(24)30-2/h4-11H,3H2,1-2H3
InChIKeyMCYLXPPOHZHUPI-UHFFFAOYSA-N
XLogP4.91
TPSA113.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile?
The IUPAC name of 4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile (CID 141019313) is 4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile is CCOc1cc(C#N)c(-c2ccccc2C#N)c(C#N)c1-c1c(C#N)cccc1OC.
What is the InChIKey of 4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile?
The InChIKey is MCYLXPPOHZHUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N4O2/c1-3-31-22-11-18(14-28)23(19-9-5-4-7-16(19)12-26)20(15-29)25(22)24-17(13-27)8-6-10-21(24)30-2/h4-11H,3H2,1-2H3.
What are the key properties of 4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile?
4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile has a molecular weight of 404.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-6-methoxyphenyl)-2-(2-cyanophenyl)-5-ethoxybenzene-1,3-dicarbonitrile is sourced from PubChem (CID 141019313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).