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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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).