2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid

C23H28FNO2 — CID 67844128

IUPAC2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCC(C2CCC(c3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C23H28FNO2/c1-2-21(23(26)27)18-9-7-16(8-10-18)15-3-5-17(6-4-15)19-11-12-20(14-25)22(24)13-19/h2,11-13,15-18,21H,1,3-10H2,(H,26,27)
InChIKeyNUKXGZWCXXPXJS-UHFFFAOYSA-N
MW369.48 g/mol
LogP5.66
Rot. Bonds5

About 2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid

2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid (PubChem CID 67844128) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
PubChem CID67844128
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
SMILESC=CC(C(=O)O)C1CCC(C2CCC(c3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C23H28FNO2/c1-2-21(23(26)27)18-9-7-16(8-10-18)15-3-5-17(6-4-15)19-11-12-20(14-25)22(24)13-19/h2,11-13,15-18,21H,1,3-10H2,(H,26,27)
InChIKeyNUKXGZWCXXPXJS-UHFFFAOYSA-N
XLogP5.66
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 55.66
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-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
CID 54313205
2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
CID 18344277
2-fluoro-4-[4-(1-methoxypropyl)cyclohexyl]benzonitrile
CID 19695371
2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58699021
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386
(4-cyano-3-fluorophenyl) 4-(4-ethenylcyclohexyl)benzoate
CID 19938000
4-(6-but-3-enyl-1,1,3,3-tetradeuterio-2,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-2-fluorobenzonitrile
CID 58839698
2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
CID 67590309
2-[4-(4-bromo-3-fluorophenyl)cyclohexyl]pent-4-enoic acid
CID 67844255
2-fluoro-4-[4-[2-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 67859298
2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
CID 67915187

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid?
The IUPAC name of 2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid (CID 67844128) is 2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid.
What is the SMILES notation for 2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid?
The canonical SMILES for 2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid is C=CC(C(=O)O)C1CCC(C2CCC(c3ccc(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid?
The InChIKey is NUKXGZWCXXPXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-2-21(23(26)27)18-9-7-16(8-10-18)15-3-5-17(6-4-15)19-11-12-20(14-25)22(24)13-19/h2,11-13,15-18,21H,1,3-10H2,(H,26,27).
What are the key properties of 2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid?
2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid has a molecular weight of 369.48 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid is sourced from PubChem (CID 67844128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).