[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate

C22H28F2O2 — CID 54239129

IUPAC[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H28F2O2/c1-2-3-22(25)26-19-11-8-16(9-12-19)15-4-6-17(7-5-15)18-10-13-20(23)21(24)14-18/h2-3,10,13-17,19H,4-9,11-12H2,1H3
InChIKeyQOTGPNANWRSQDD-UHFFFAOYSA-N
MW362.46 g/mol
LogP5.92
Rot. Bonds4

About [4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate

[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate (PubChem CID 54239129) has the molecular formula C22H28F2O2 and a molecular weight of 362.46 g/mol. Its IUPAC name is [4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate.

Molecular Properties

Compound Name[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
PubChem CID54239129
Molecular FormulaC22H28F2O2
Molecular Weight362.46 g/mol
Exact Mass362.21
IUPAC Name[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H28F2O2/c1-2-3-22(25)26-19-11-8-16(9-12-19)15-4-6-17(7-5-15)18-10-13-20(23)21(24)14-18/h2-3,10,13-17,19H,4-9,11-12H2,1H3
InChIKeyQOTGPNANWRSQDD-UHFFFAOYSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.46
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate?
The IUPAC name of [4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate (CID 54239129) is [4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate.
What is the SMILES notation for [4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate?
The canonical SMILES for [4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate is CC=CC(=O)OC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of [4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate?
The InChIKey is QOTGPNANWRSQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O2/c1-2-3-22(25)26-19-11-8-16(9-12-19)15-4-6-17(7-5-15)18-10-13-20(23)21(24)14-18/h2-3,10,13-17,19H,4-9,11-12H2,1H3.
What are the key properties of [4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate?
[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate has a molecular weight of 362.46 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl] but-2-enoate is sourced from PubChem (CID 54239129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).