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

C23H28FNO2 — CID 54313205

IUPAC[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(C2CCC(c3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C23H28FNO2/c1-2-3-23(26)27-21-12-10-17(11-13-21)16-4-6-18(7-5-16)19-8-9-20(15-25)22(24)14-19/h2-3,8-9,14,16-18,21H,4-7,10-13H2,1H3
InChIKeySMIIUSCPVQCKRO-UHFFFAOYSA-N
MW369.48 g/mol
LogP5.65
Rot. Bonds4

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

[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate (PubChem CID 54313205) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is [4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
PubChem CID54313205
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(C2CCC(c3ccc(C#N)c(F)c3)CC2)CC1
InChIInChI=1S/C23H28FNO2/c1-2-3-23(26)27-21-12-10-17(11-13-21)16-4-6-18(7-5-16)19-8-9-20(15-25)22(24)14-19/h2-3,8-9,14,16-18,21H,4-7,10-13H2,1H3
InChIKeySMIIUSCPVQCKRO-UHFFFAOYSA-N
XLogP5.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.48
LogP ≤ 55.65
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] but-2-enoate
CID 54231176
[4-[4-(4-methoxyphenyl)cyclohexyl]cyclohexyl] but-2-enoate
CID 54226465
[4-(4-cyanophenyl)cyclohexyl] hexa-2,4-dienoate
CID 57317153
2-[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
CID 67844128
2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
CID 18344277
[4-[3-cyano-4-[4-[(2S)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluoropropanoate
CID 22846796
2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
CID 67915187
2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile
CID 58840005
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386
2-fluoro-4-[4-[5-[(E)-hept-5-enyl]-1,3-dioxan-2-yl]cyclohexyl]benzonitrile
CID 19386551
1,2-difluoro-4-(4-methylcyclohexyl)benzene;2,6-difluoro-4-(4-methylcyclohexyl)benzonitrile;1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;2-fluoro-4-(4-methylcyclohexyl)benzonitrile;2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;4-(4-methylcyclohexyl)benzonitrile;4-[4-(4-methylcyclohexyl)cyclohexyl]benzonitrile;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 158597193
[4-(3,4-difluorophenyl)cyclohexyl] 4-(2-cyanoethenyl)cyclohexane-1-carboxylate
CID 54198885

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate?
The IUPAC name of [4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate (CID 54313205) is [4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate.
What is the SMILES notation for [4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate?
The canonical SMILES for [4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate is CC=CC(=O)OC1CCC(C2CCC(c3ccc(C#N)c(F)c3)CC2)CC1.
What is the InChIKey of [4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate?
The InChIKey is SMIIUSCPVQCKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-2-3-23(26)27-21-12-10-17(11-13-21)16-4-6-18(7-5-16)19-8-9-20(15-25)22(24)14-19/h2-3,8-9,14,16-18,21H,4-7,10-13H2,1H3.
What are the key properties of [4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate?
[4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate has a molecular weight of 369.48 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-cyano-3-fluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate is sourced from PubChem (CID 54313205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).