[(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate

C16H21FN2O2 — CID 75440106

IUPAC[(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate
SMILESC/C=C/COC(=O)c1ccc(N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C16H21FN2O2/c1-3-4-11-21-16(20)13-5-6-15(14(17)12-13)19-9-7-18(2)8-10-19/h3-6,12H,7-11H2,1-2H3/b4-3+
InChIKeyYMSMCWZSABKOLC-ONEGZZNKSA-N
MW292.35 g/mol
LogP2.31
Rot. Bonds4

About [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate

[(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 75440106) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID75440106
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name[(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate
SMILESC/C=C/COC(=O)c1ccc(N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C16H21FN2O2/c1-3-4-11-21-16(20)13-5-6-15(14(17)12-13)19-9-7-18(2)8-10-19/h3-6,12H,7-11H2,1-2H3/b4-3+
InChIKeyYMSMCWZSABKOLC-ONEGZZNKSA-N
XLogP2.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate with MolForge

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Related Compounds

3-fluoro-N'-hydroxy-4-(4-methylpiperazin-1-yl)benzenecarboximidamide
CID 43658121
3-fluoro-N-(2-methoxyethyl)-N-methyl-4-(4-methylpiperazin-1-yl)benzamide
CID 166188604
2-O,4-O-bis[(E)-but-2-enyl] 1-O-[(Z)-but-2-enyl] benzene-1,2,4-tricarboxylate
CID 59119104
O-[[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]methyl]hydroxylamine
CID 117351173
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
(3-fluoro-4-piperazin-1-ylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 59295895
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
N-[(2,6-dimethylpyrimidin-4-yl)methyl]-3-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 126797768
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 62681347
[(E)-but-2-enyl] benzoate
CID 5352600
3-fluoro-N-[(3-methylimidazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 126804994
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 4-bromobenzoate
CID 41165083

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate (CID 75440106) is [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate is C/C=C/COC(=O)c1ccc(N2CCN(C)CC2)c(F)c1.
What is the InChIKey of [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is YMSMCWZSABKOLC-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-3-4-11-21-16(20)13-5-6-15(14(17)12-13)19-9-7-18(2)8-10-19/h3-6,12H,7-11H2,1-2H3/b4-3+.
What are the key properties of [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate?
[(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 292.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 75440106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).