[4-(4-cyanophenyl)cyclohexyl] but-2-enoate

C17H19NO2 — CID 54231176

IUPAC[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H19NO2/c1-2-3-17(19)20-16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14/h2-7,15-16H,8-11H2,1H3
InChIKeyQJJFVTMMENDVHY-UHFFFAOYSA-N
MW269.34 g/mol
LogP3.70
Rot. Bonds3

About [4-(4-cyanophenyl)cyclohexyl] but-2-enoate

[4-(4-cyanophenyl)cyclohexyl] but-2-enoate (PubChem CID 54231176) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is [4-(4-cyanophenyl)cyclohexyl] but-2-enoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
PubChem CID54231176
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name[4-(4-cyanophenyl)cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H19NO2/c1-2-3-17(19)20-16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14/h2-7,15-16H,8-11H2,1H3
InChIKeyQJJFVTMMENDVHY-UHFFFAOYSA-N
XLogP3.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate
CID 57317153
[4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate
CID 54226465
[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
CID 54313205
[4-(4-cyanophenyl)cyclohexyl] pentanoate
CID 22755319
[4-(4-cyanophenyl)cyclohexyl] octyl carbonate
CID 22755289
cyclohexyl (E)-3-(4-cyanophenyl)prop-2-enoate
CID 24554790
[4-[4-(5-pentylpyrimidin-2-yl)phenyl]cyclohexyl] but-2-enoate
CID 54097334
4-(4-methylcyclohexyl)benzonitrile
CID 18464047
4-(4-prop-2-enoxycyclohexyl)benzonitrile
CID 15051352
(E)-4-[4-(4-cyanophenyl)cyclohexyl]but-2-enoic acid
CID 67642976
[4-(4-cyanophenyl)phenyl] (E)-but-2-enoate
CID 101034171
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)cyclohexyl] but-2-enoate?
The IUPAC name of [4-(4-cyanophenyl)cyclohexyl] but-2-enoate (CID 54231176) is [4-(4-cyanophenyl)cyclohexyl] but-2-enoate.
What is the SMILES notation for [4-(4-cyanophenyl)cyclohexyl] but-2-enoate?
The canonical SMILES for [4-(4-cyanophenyl)cyclohexyl] but-2-enoate is CC=CC(=O)OC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of [4-(4-cyanophenyl)cyclohexyl] but-2-enoate?
The InChIKey is QJJFVTMMENDVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-2-3-17(19)20-16-10-8-15(9-11-16)14-6-4-13(12-18)5-7-14/h2-7,15-16H,8-11H2,1H3.
What are the key properties of [4-(4-cyanophenyl)cyclohexyl] but-2-enoate?
[4-(4-cyanophenyl)cyclohexyl] but-2-enoate has a molecular weight of 269.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)cyclohexyl] but-2-enoate is sourced from PubChem (CID 54231176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).