[1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate

C23H21FN2O2 — CID 54034216

IUPAC[1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1CCN(c2ccc(C=Cc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C23H21FN2O2/c1-17(24)23(27)28-22-12-14-26(15-13-22)21-10-8-19(9-11-21)3-2-18-4-6-20(16-25)7-5-18/h2-11,22H,1,12-15H2
InChIKeyLHTKQTYFJCMHGH-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.72
Rot. Bonds5

About [1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate

[1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate (PubChem CID 54034216) has the molecular formula C23H21FN2O2 and a molecular weight of 376.43 g/mol. Its IUPAC name is [1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate
PubChem CID54034216
Molecular FormulaC23H21FN2O2
Molecular Weight376.43 g/mol
Exact Mass376.16
IUPAC Name[1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1CCN(c2ccc(C=Cc3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C23H21FN2O2/c1-17(24)23(27)28-22-12-14-26(15-13-22)21-10-8-19(9-11-21)3-2-18-4-6-20(16-25)7-5-18/h2-11,22H,1,12-15H2
InChIKeyLHTKQTYFJCMHGH-UHFFFAOYSA-N
XLogP4.72
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
CID 764034
ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate
CID 794523
Acrylic acid, 2-cyano-3-(4-diethylaminophenyl)-, ethyl ester
CID 728729
Ethyl 2-cyano-3-[4-(4-methyl-1-piperazinyl)phenyl]acrylate
CID 1932201
Ethyl alpha-cyano-4-(diethylamino)cinnamate
CID 43929
(Z)-ethyl 3-(4-(4-cinnamylpiperazin-1-yl)phenyl)-2-cyanoacrylate
CID 1906642
ethyl (E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-2-cyanoprop-2-enoate
CID 1942162
(Z)-ethyl 2-cyano-3-(4-morpholinophenyl)acrylate
CID 2129548
Ethanaminium, 2-[[2-cyano-3-[4-[ethyl(phenylmethyl)amino]phenyl]-1-oxo-2-propen-1-yl]oxy]-N,N,N-trimethyl-, chloride (1:1)
CID 6441333
Ethyl 2-cyano-3-(4-(N-(2-cyanoethyl)-N-methylamino)phenyl)propionate
CID 5714121
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-(4-piperidin-1-ylphenyl)prop-2-enoate
CID 168277303
2-Propenoic acid, 2-cyano-3-[4-(diethylamino)phenyl]-, ethyl ester
CID 728728

Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate?
The IUPAC name of [1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate (CID 54034216) is [1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate?
The canonical SMILES for [1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate is C=C(F)C(=O)OC1CCN(c2ccc(C=Cc3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of [1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate?
The InChIKey is LHTKQTYFJCMHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2/c1-17(24)23(27)28-22-12-14-26(15-13-22)21-10-8-19(9-11-21)3-2-18-4-6-20(16-25)7-5-18/h2-11,22H,1,12-15H2.
What are the key properties of [1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate?
[1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate has a molecular weight of 376.43 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(4-cyanophenyl)ethenyl]phenyl]piperidin-4-yl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 54034216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).