ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen

C27H37FN2O — CID 144606852

About ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen

ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen (PubChem CID 144606852) has the molecular formula C27H37FN2O and a molecular weight of 424.60 g/mol. Its IUPAC name is ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen
• PubChem CID: 144606852
• Molecular Formula: C27H37FN2O
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.29
• IUPAC Name: ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen
• SMILES: C=C/N=C(C)/C(=C(\C)F)C(C)(C1=C(C)CC(C)(C)CC1=O)c1cccc(C#N)c1.CC.[H][H]
• InChI: InChI=1S/C25H29FN2O.C2H6.H2/c1-8-28-18(4)23(17(3)26)25(7,20-11-9-10-19(12-20)15-27)22-16(2)13-24(5,6)14-21(22)29;1-2;/h8-12H,1,13-14H2,2-7H3;1-2H3;1H/b23-17-,28-18+
• InChIKey: BNBWYNUZKAFTGW-YYUYRBGYSA-N
• XLogP: 7.64
• TPSA: 53.22 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.60
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen?

The IUPAC name of ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen (CID 144606852) is ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen.

What is the SMILES notation for ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen?

The canonical SMILES for ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen is C=C/N=C(C)/C(=C(\C)F)C(C)(C1=C(C)CC(C)(C)CC1=O)c1cccc(C#N)c1.CC.[H][H].

What is the InChIKey of ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen?

The InChIKey is BNBWYNUZKAFTGW-YYUYRBGYSA-N. The full InChI is InChI=1S/C25H29FN2O.C2H6.H2/c1-8-28-18(4)23(17(3)26)25(7,20-11-9-10-19(12-20)15-27)22-16(2)13-24(5,6)14-21(22)29;1-2;/h8-12H,1,13-14H2,2-7H3;1-2H3;1H/b23-17-,28-18+;;.

What are the key properties of ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen?

ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen has a molecular weight of 424.60 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile;molecular hydrogen is sourced from PubChem (CID 144606852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).