(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate

C26H24F4O2 — CID 139853961

IUPAC(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2cc(F)c(C(=O)Oc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C26H24F4O2/c1-2-3-15-4-6-16(7-5-15)19-13-23(29)25(24(30)14-19)26(31)32-20-9-8-17-11-21(27)22(28)12-18(17)10-20/h8-16H,2-7H2,1H3
InChIKeyRCAJPSULKRBVMP-UHFFFAOYSA-N
MW444.47 g/mol
LogP7.69
Rot. Bonds5

About (6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate

(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate (PubChem CID 139853961) has the molecular formula C26H24F4O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is (6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate.

Molecular Properties

Compound Name(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
PubChem CID139853961
Molecular FormulaC26H24F4O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
SMILESCCCC1CCC(c2cc(F)c(C(=O)Oc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C26H24F4O2/c1-2-3-15-4-6-16(7-5-15)19-13-23(29)25(24(30)14-19)26(31)32-20-9-8-17-11-21(27)22(28)12-18(17)10-20/h8-16H,2-7H2,1H3
InChIKeyRCAJPSULKRBVMP-UHFFFAOYSA-N
XLogP7.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 57.69
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

(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
(3,4-difluorophenyl) 2,6-difluoro-4-(4-methylcyclohexyl)benzoate;molecular hydrogen
CID 159652850
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123759954
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139856122
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
[4-(2,2,3,3,3-pentafluoropropanoyloxy)cyclohexyl] 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 20615039
[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139856283
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139855697

Frequently Asked Questions

What is the IUPAC name of (6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The IUPAC name of (6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate (CID 139853961) is (6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate.
What is the SMILES notation for (6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The canonical SMILES for (6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate is CCCC1CCC(c2cc(F)c(C(=O)Oc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of (6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
The InChIKey is RCAJPSULKRBVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4O2/c1-2-3-15-4-6-16(7-5-15)19-13-23(29)25(24(30)14-19)26(31)32-20-9-8-17-11-21(27)22(28)12-18(17)10-20/h8-16H,2-7H2,1H3.
What are the key properties of (6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate?
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate has a molecular weight of 444.47 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate is sourced from PubChem (CID 139853961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).