4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile

C22H16N4O4 — CID 56925783

IUPAC4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile
SMILESN#C/C=C/c1cccc(Oc2ccc(C#N)cc2OCCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C22H16N4O4/c23-9-2-4-16-3-1-5-18(13-16)30-19-7-6-17(15-24)14-20(19)29-12-11-26-10-8-21(27)25-22(26)28/h1-8,10,13-14H,11-12H2,(H,25,27,28)/b4-2+
InChIKeyGJCOLJQYAGSBTH-DUXPYHPUSA-N
MW400.39 g/mol
LogP2.82
Rot. Bonds7

About 4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile

4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile (PubChem CID 56925783) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile
PubChem CID56925783
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile
SMILESN#C/C=C/c1cccc(Oc2ccc(C#N)cc2OCCn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C22H16N4O4/c23-9-2-4-16-3-1-5-18(13-16)30-19-7-6-17(15-24)14-20(19)29-12-11-26-10-8-21(27)25-22(26)28/h1-8,10,13-14H,11-12H2,(H,25,27,28)/b4-2+
InChIKeyGJCOLJQYAGSBTH-DUXPYHPUSA-N
XLogP2.82
TPSA120.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile (CID 56925783) is 4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile is N#C/C=C/c1cccc(Oc2ccc(C#N)cc2OCCn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile?
The InChIKey is GJCOLJQYAGSBTH-DUXPYHPUSA-N. The full InChI is InChI=1S/C22H16N4O4/c23-9-2-4-16-3-1-5-18(13-16)30-19-7-6-17(15-24)14-20(19)29-12-11-26-10-8-21(27)25-22(26)28/h1-8,10,13-14H,11-12H2,(H,25,27,28)/b4-2+.
What are the key properties of 4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile?
4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile has a molecular weight of 400.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-2-cyanoethenyl]phenoxy]-3-[2-(2,4-dioxopyrimidin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 56925783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).