[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate

C30H35F3O3 — CID 88964238

IUPAC[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
SMILESCCCC1CCC(c2ccc(C3CCC(OC(=O)c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H35F3O3/c1-2-3-18-4-6-19(7-5-18)23-14-15-24(29(33)28(23)32)20-8-11-22(12-9-20)36-30(34)25-13-10-21(16-26(25)31)27-17-35-27/h10,13-16,18-20,22,27H,2-9,11-12,17H2,1H3
InChIKeyJHVJZVGPKFPSTL-UHFFFAOYSA-N
MW500.60 g/mol
LogP8.13
Rot. Bonds7

About [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate

[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate (PubChem CID 88964238) has the molecular formula C30H35F3O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate.

Molecular Properties

Compound Name[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
PubChem CID88964238
Molecular FormulaC30H35F3O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate
SMILESCCCC1CCC(c2ccc(C3CCC(OC(=O)c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1
InChIInChI=1S/C30H35F3O3/c1-2-3-18-4-6-19(7-5-18)23-14-15-24(29(33)28(23)32)20-8-11-22(12-9-20)36-30(34)25-13-10-21(16-26(25)31)27-17-35-27/h10,13-16,18-20,22,27H,2-9,11-12,17H2,1H3
InChIKeyJHVJZVGPKFPSTL-UHFFFAOYSA-N
XLogP8.13
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

[4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]cyclohexyl] 2,3-difluoro-4-(oxiran-2-yl)benzoate
CID 88964012
2-[4-[2-[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl]ethyl]-3-fluorophenyl]oxirane
CID 88964043
(4-fluorocyclohexyl) 2-fluoro-4-(4-heptylcyclohexyl)benzoate
CID 175685161
2-[4-[4-[[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]methyl]cyclohexyl]-2-fluorophenyl]oxirane
CID 89124555
[4-[2,3-difluoro-4-(4-methoxycyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 89430950
2-[3,4,5-trifluoro-6-(4-propylcyclohexyl)naphthalen-2-yl]oxirane
CID 89069191
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
[3,5-difluoro-4-(trifluoromethoxy)cyclohexyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54084485
[4-(4-butoxy-3-fluorophenyl)cyclohexyl] 2,3-difluoro-4-(4-propoxycyclohexyl)benzoate
CID 89430293
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
2-[4-[4-[[2,3-difluoro-4-(4-methoxycyclohexyl)phenoxy]methyl]cyclohexyl]-3-fluorophenyl]oxirane
CID 89124670
2-fluoro-1-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propan-1-one
CID 56988629

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate?
The IUPAC name of [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate (CID 88964238) is [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate.
What is the SMILES notation for [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate?
The canonical SMILES for [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate is CCCC1CCC(c2ccc(C3CCC(OC(=O)c4ccc(C5CO5)cc4F)CC3)c(F)c2F)CC1.
What is the InChIKey of [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate?
The InChIKey is JHVJZVGPKFPSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3O3/c1-2-3-18-4-6-19(7-5-18)23-14-15-24(29(33)28(23)32)20-8-11-22(12-9-20)36-30(34)25-13-10-21(16-26(25)31)27-17-35-27/h10,13-16,18-20,22,27H,2-9,11-12,17H2,1H3.
What are the key properties of [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate?
[4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate has a molecular weight of 500.60 g/mol, XLogP of 8.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]cyclohexyl] 2-fluoro-4-(oxiran-2-yl)benzoate is sourced from PubChem (CID 88964238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).