[4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate

C24H32F2O2 — CID 54456824

IUPAC[4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate
SMILESC=CCCCC1CCC(C2CCC(OC(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H32F2O2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-13-21(14-11-19)28-24(27)20-12-15-22(25)23(26)16-20/h2,12,15-19,21H,1,3-11,13-14H2
InChIKeyWYTWIWNDAXACPX-UHFFFAOYSA-N
MW390.51 g/mol
LogP6.84
Rot. Bonds7

About [4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate

[4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate (PubChem CID 54456824) has the molecular formula C24H32F2O2 and a molecular weight of 390.51 g/mol. Its IUPAC name is [4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate
PubChem CID54456824
Molecular FormulaC24H32F2O2
Molecular Weight390.51 g/mol
Exact Mass390.24
IUPAC Name[4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate
SMILESC=CCCCC1CCC(C2CCC(OC(=O)c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C24H32F2O2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-13-21(14-11-19)28-24(27)20-12-15-22(25)23(26)16-20/h2,12,15-19,21H,1,3-11,13-14H2
InChIKeyWYTWIWNDAXACPX-UHFFFAOYSA-N
XLogP6.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate
CID 141222562
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
CID 19847030
cyclobutyl 3,4-difluorobenzoate
CID 174934695
3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68610973
(E)-3-[4-(4-hept-6-enylcyclohexyl)oxycarbonylphenyl]prop-2-enoic acid
CID 68610970
(4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854332
[4-[4-[2-(dioxiran-3-yl)ethyl]cyclohexyl]cyclohexyl] 4-chlorobenzoate
CID 139724803
[4-(4-hex-5-enylcyclohexyl)oxycarbonylphenyl] 4-octoxybenzoate
CID 54370149
[4-(4-pent-4-enylcyclohexyl)oxycarbonylphenyl] 4-(6-methyloctoxy)benzoate
CID 70399192
(4-oct-7-enylcyclohexyl) 4-[(E)-3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]benzoate
CID 68611043
1,2,3-trifluoro-5-[2-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]ethyl]benzene
CID 54125940

Frequently Asked Questions

What is the IUPAC name of [4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate?
The IUPAC name of [4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate (CID 54456824) is [4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate.
What is the SMILES notation for [4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate?
The canonical SMILES for [4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate is C=CCCCC1CCC(C2CCC(OC(=O)c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of [4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate?
The InChIKey is WYTWIWNDAXACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O2/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-13-21(14-11-19)28-24(27)20-12-15-22(25)23(26)16-20/h2,12,15-19,21H,1,3-11,13-14H2.
What are the key properties of [4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate?
[4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate has a molecular weight of 390.51 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pent-4-enylcyclohexyl)cyclohexyl] 3,4-difluorobenzoate is sourced from PubChem (CID 54456824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).