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

C22H28ClFO2 — CID 67844235

IUPAC4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
SMILESO=C(O)CC=CC1CCC(C2CCC(c3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C22H28ClFO2/c23-20-13-12-19(14-21(20)24)18-10-8-17(9-11-18)16-6-4-15(5-7-16)2-1-3-22(25)26/h1-2,12-18H,3-11H2,(H,25,26)
InChIKeyFPAHZZPJSXQDKG-UHFFFAOYSA-N
MW378.92 g/mol
LogP6.59
Rot. Bonds5

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

4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid (PubChem CID 67844235) has the molecular formula C22H28ClFO2 and a molecular weight of 378.92 g/mol. Its IUPAC name is 4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid.

Molecular Properties

Compound Name4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
PubChem CID67844235
Molecular FormulaC22H28ClFO2
Molecular Weight378.92 g/mol
Exact Mass378.18
IUPAC Name4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
SMILESO=C(O)CC=CC1CCC(C2CCC(c3ccc(Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C22H28ClFO2/c23-20-13-12-19(14-21(20)24)18-10-8-17(9-11-18)16-6-4-15(5-7-16)2-1-3-22(25)26/h1-2,12-18H,3-11H2,(H,25,26)
InChIKeyFPAHZZPJSXQDKG-UHFFFAOYSA-N
XLogP6.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.92
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-chlorophenyl)cyclohexyl]but-3-enoic acid
CID 67844193
4-[4-[4-(4-bromophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid
CID 67844151
1-chloro-2-fluoro-4-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19094990
2-(4-chloro-3-fluorophenyl)-7-[(E)-pent-1-enyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045322
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane
CID 139724798
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
4-[4-[4-[(E)-2-chloroethenyl]cyclohexyl]cyclohexyl]-2-fluoro-1-methylbenzene
CID 18656305
2-[4-(4-chloro-3-fluorophenyl)cyclohexyl]-5-prop-1-enyl-1,3-dioxane
CID 54428874
4-(4-chloro-3-fluorophenyl)cyclohexan-1-one
CID 134381360
CID 57034707
CID 57034707
4-[4-[(E)-4,4-difluorobut-1-enyl]cyclohexyl]-1,2-difluorobenzene
CID 19695568

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid?
The IUPAC name of 4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid (CID 67844235) is 4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid.
What is the SMILES notation for 4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid?
The canonical SMILES for 4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid is O=C(O)CC=CC1CCC(C2CCC(c3ccc(Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid?
The InChIKey is FPAHZZPJSXQDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFO2/c23-20-13-12-19(14-21(20)24)18-10-8-17(9-11-18)16-6-4-15(5-7-16)2-1-3-22(25)26/h1-2,12-18H,3-11H2,(H,25,26).
What are the key properties of 4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid?
4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid has a molecular weight of 378.92 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]but-3-enoic acid is sourced from PubChem (CID 67844235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).