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

C25H29FN2O — CID 144606853

IUPAC3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile
SMILESC=C/N=C(C)/C(=C(\C)F)C(C)(C1=C(C)CC(C)(C)CC1=O)c1cccc(C#N)c1
InChIInChI=1S/C25H29FN2O/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/h8-12H,1,13-14H2,2-7H3/b23-17-,28-18+
InChIKeyFTUWNGOMINCXHY-JAGHAZBJSA-N
MW392.52 g/mol
LogP6.37
Rot. Bonds5

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

3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile (PubChem CID 144606853) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is 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 Properties

Compound Name3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile
PubChem CID144606853
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile
SMILESC=C/N=C(C)/C(=C(\C)F)C(C)(C1=C(C)CC(C)(C)CC1=O)c1cccc(C#N)c1
InChIInChI=1S/C25H29FN2O/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/h8-12H,1,13-14H2,2-7H3/b23-17-,28-18+
InChIKeyFTUWNGOMINCXHY-JAGHAZBJSA-N
XLogP6.37
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile?
The IUPAC name of 3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile (CID 144606853) is 3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile.
What is the SMILES notation for 3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile?
The canonical SMILES for 3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile is C=C/N=C(C)/C(=C(\C)F)C(C)(C1=C(C)CC(C)(C)CC1=O)c1cccc(C#N)c1.
What is the InChIKey of 3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile?
The InChIKey is FTUWNGOMINCXHY-JAGHAZBJSA-N. The full InChI is InChI=1S/C25H29FN2O/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/h8-12H,1,13-14H2,2-7H3/b23-17-,28-18+.
What are the key properties of 3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile?
3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile has a molecular weight of 392.52 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(N-ethenyl-C-methylcarbonimidoyl)-4-fluoro-2-(2,4,4-trimethyl-6-oxocyclohexen-1-yl)pent-3-en-2-yl]benzonitrile is sourced from PubChem (CID 144606853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).