(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane

C26H34N4O — CID 144928244

IUPAC(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C=C(\C#N)C(N)=O)n2C)cc/c1=C\C(=C/C)N(CC)CC.CC
InChIInChI=1S/C24H28N4O.C2H6/c1-6-21(28(7-2)8-3)14-18-9-10-19(13-17(18)4)23-12-11-22(27(23)5)15-20(16-25)24(26)29;1-2/h6,9-15H,4,7-8H2,1-3,5H3,(H2,26,29);1-2H3/b18-14-,20-15+,21-6-;
InChIKeyUJFZPHWRFHMIKM-ZVMXDHOZSA-N
MW418.59 g/mol
LogP3.55
Rot. Bonds7

About (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane

(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane (PubChem CID 144928244) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane
PubChem CID144928244
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C=C(\C#N)C(N)=O)n2C)cc/c1=C\C(=C/C)N(CC)CC.CC
InChIInChI=1S/C24H28N4O.C2H6/c1-6-21(28(7-2)8-3)14-18-9-10-19(13-17(18)4)23-12-11-22(27(23)5)15-20(16-25)24(26)29;1-2/h6,9-15H,4,7-8H2,1-3,5H3,(H2,26,29);1-2H3/b18-14-,20-15+,21-6-;
InChIKeyUJFZPHWRFHMIKM-ZVMXDHOZSA-N
XLogP3.55
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane?
The IUPAC name of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane (CID 144928244) is (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane.
What is the SMILES notation for (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane?
The canonical SMILES for (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane is C=c1cc(-c2ccc(/C=C(\C#N)C(N)=O)n2C)cc/c1=C\C(=C/C)N(CC)CC.CC.
What is the InChIKey of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane?
The InChIKey is UJFZPHWRFHMIKM-ZVMXDHOZSA-N. The full InChI is InChI=1S/C24H28N4O.C2H6/c1-6-21(28(7-2)8-3)14-18-9-10-19(13-17(18)4)23-12-11-22(27(23)5)15-20(16-25)24(26)29;1-2/h6,9-15H,4,7-8H2,1-3,5H3,(H2,26,29);1-2H3/b18-14-,20-15+,21-6-;.
What are the key properties of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane?
(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane has a molecular weight of 418.59 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane is sourced from PubChem (CID 144928244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).