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

C27H36N4O — CID 144927764

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]but-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc/c1=C\C(=C/C)N(CC)CC.CC
InChIInChI=1S/C25H30N4O.C2H6/c1-7-21(29(8-2)9-3)15-19-10-11-20(14-17(19)4)24-13-12-23(28(24)6)18(5)22(16-26)25(27)30;1-2/h7,10-15H,4,8-9H2,1-3,5-6H3,(H2,27,30);1-2H3/b19-15-,21-7-,22-18+;
InChIKeyXMPCPYMJTZXSHX-ONEDIACBSA-N
MW432.61 g/mol
LogP3.94
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]but-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]but-2-enamide;ethane (PubChem CID 144927764) has the molecular formula C27H36N4O and a molecular weight of 432.61 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]but-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]but-2-enamide;ethane
PubChem CID144927764
Molecular FormulaC27H36N4O
Molecular Weight432.61 g/mol
Exact Mass432.29
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]but-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc/c1=C\C(=C/C)N(CC)CC.CC
InChIInChI=1S/C25H30N4O.C2H6/c1-7-21(29(8-2)9-3)15-19-10-11-20(14-17(19)4)24-13-12-23(28(24)6)18(5)22(16-26)25(27)30;1-2/h7,10-15H,4,8-9H2,1-3,5-6H3,(H2,27,30);1-2H3/b19-15-,21-7-,22-18+;
InChIKeyXMPCPYMJTZXSHX-ONEDIACBSA-N
XLogP3.94
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.94
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]but-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]but-2-enamide;ethane (CID 144927764) 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]but-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]but-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]but-2-enamide;ethane is C=c1cc(-c2ccc(/C(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]but-2-enamide;ethane?
The InChIKey is XMPCPYMJTZXSHX-ONEDIACBSA-N. The full InChI is InChI=1S/C25H30N4O.C2H6/c1-7-21(29(8-2)9-3)15-19-10-11-20(14-17(19)4)24-13-12-23(28(24)6)18(5)22(16-26)25(27)30;1-2/h7,10-15H,4,8-9H2,1-3,5-6H3,(H2,27,30);1-2H3/b19-15-,21-7-,22-18+;.
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]but-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]but-2-enamide;ethane has a molecular weight of 432.61 g/mol, XLogP of 3.94, 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]but-2-enamide;ethane is sourced from PubChem (CID 144927764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).