4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid

C24H26FNO2 — CID 67791484

IUPAC4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESC=CCCC1CCC(C2(C#N)C=CC(C(=O)O)C=C2c2ccccc2F)CC1
InChIInChI=1S/C24H26FNO2/c1-2-3-6-17-9-11-19(12-10-17)24(16-26)14-13-18(23(27)28)15-21(24)20-7-4-5-8-22(20)25/h2,4-5,7-8,13-15,17-19H,1,3,6,9-12H2,(H,27,28)
InChIKeyFOFMEFBGUKCXDL-UHFFFAOYSA-N
MW379.48 g/mol
LogP5.76
Rot. Bonds6

About 4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid

4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 67791484) has the molecular formula C24H26FNO2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid
PubChem CID67791484
Molecular FormulaC24H26FNO2
Molecular Weight379.48 g/mol
Exact Mass379.19
IUPAC Name4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid
SMILESC=CCCC1CCC(C2(C#N)C=CC(C(=O)O)C=C2c2ccccc2F)CC1
InChIInChI=1S/C24H26FNO2/c1-2-3-6-17-9-11-19(12-10-17)24(16-26)14-13-18(23(27)28)15-21(24)20-7-4-5-8-22(20)25/h2,4-5,7-8,13-15,17-19H,1,3,6,9-12H2,(H,27,28)
InChIKeyFOFMEFBGUKCXDL-UHFFFAOYSA-N
XLogP5.76
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.48
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyanophenyl)-3-fluoro-4-(4-pentylcyclohexyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 67659368
4-(2-cyanophenyl)-4-[4-(ethoxymethyl)cyclohexyl]-3-fluorocyclohexa-2,5-diene-1-carboxylic acid
CID 70262927
1-(4-but-3-enylcyclohexyl)-2,3-difluorobenzene
CID 134365637
4-(4-propylcyclohexyl)-4-(2-propylphenyl)cyclohexa-2,5-diene-1-carboxylic acid
CID 70502512
but-3-enylcyclohexane;carbonic acid
CID 70349609
4-(2-cyanophenyl)-4-(ethoxymethyl)-3-fluorocyclohexa-2,5-diene-1-carboxylic acid
CID 70260128
5-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 20625439
4-[1-(2-cyanoethyl)cyclohexyl]-4-[4-(2-cyanoethyl)cyclohexyl]cyclohexa-2,5-diene-1-carboxylic acid
CID 70450276
4-[2-[4-[2-(4-but-3-enylcyclohexyl)ethyl]-2-fluorophenyl]ethyl]-2,6-difluorobenzonitrile
CID 139901606
5-[4-(4-but-3-enylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethyl)benzene
CID 162555954
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
3-[(5S)-2-hex-5-enyl-2-azatricyclo[5.2.0.01,3]nonan-5-yl]-2,2-diphenylpropanenitrile
CID 143048760

Frequently Asked Questions

What is the IUPAC name of 4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid (CID 67791484) is 4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid is C=CCCC1CCC(C2(C#N)C=CC(C(=O)O)C=C2c2ccccc2F)CC1.
What is the InChIKey of 4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is FOFMEFBGUKCXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO2/c1-2-3-6-17-9-11-19(12-10-17)24(16-26)14-13-18(23(27)28)15-21(24)20-7-4-5-8-22(20)25/h2,4-5,7-8,13-15,17-19H,1,3,6,9-12H2,(H,27,28).
What are the key properties of 4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid?
4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-but-3-enylcyclohexyl)-4-cyano-3-(2-fluorophenyl)cyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 67791484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).