[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate

C28H27F3O2 — CID 139856283

IUPAC[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C=C(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C28H27F3O2/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)28(32)33-24-14-15-25-22(16-24)12-13-23(27(25)31)17-26(29)30/h8-19H,2-7H2,1H3
InChIKeyIDQIKHOSRXRQNG-UHFFFAOYSA-N
MW452.52 g/mol
LogP8.51
Rot. Bonds6

About [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate

[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate (PubChem CID 139856283) has the molecular formula C28H27F3O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
PubChem CID139856283
Molecular FormulaC28H27F3O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C=C(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C28H27F3O2/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)28(32)33-24-14-15-25-22(16-24)12-13-23(27(25)31)17-26(29)30/h8-19H,2-7H2,1H3
InChIKeyIDQIKHOSRXRQNG-UHFFFAOYSA-N
XLogP8.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
CID 139856192
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139856122
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139855697
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
[4-(4-propylcyclohexyl)phenyl] 4-[(E)-2-fluorobut-1-enyl]benzoate
CID 67586236
(3,4,5-trifluorophenyl) 4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 22941168
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
CID 139856096
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-prop-2-enoylphenyl) 4-(4-propylcyclohexyl)benzoate
CID 59695720
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624

Frequently Asked Questions

What is the IUPAC name of [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
The IUPAC name of [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate (CID 139856283) is [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C=C(F)F)ccc4c3)cc2)CC1.
What is the InChIKey of [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
The InChIKey is IDQIKHOSRXRQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O2/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)28(32)33-24-14-15-25-22(16-24)12-13-23(27(25)31)17-26(29)30/h8-19H,2-7H2,1H3.
What are the key properties of [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate?
[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate has a molecular weight of 452.52 g/mol, XLogP of 8.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 139856283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).