(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate

C25H27F2NO2 — CID 139708812

IUPAC(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate
SMILESCCC1CCC(C(C)Cc2cc(F)c(C(=O)Oc3ccc(C#N)cc3)c(F)c2)CC1
InChIInChI=1S/C25H27F2NO2/c1-3-17-4-8-20(9-5-17)16(2)12-19-13-22(26)24(23(27)14-19)25(29)30-21-10-6-18(15-28)7-11-21/h6-7,10-11,13-14,16-17,20H,3-5,8-9,12H2,1-2H3
InChIKeyHHXLMDJYVYPPNH-UHFFFAOYSA-N
MW411.49 g/mol
LogP6.45
Rot. Bonds6

About (4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate

(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate (PubChem CID 139708812) has the molecular formula C25H27F2NO2 and a molecular weight of 411.49 g/mol. Its IUPAC name is (4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate
PubChem CID139708812
Molecular FormulaC25H27F2NO2
Molecular Weight411.49 g/mol
Exact Mass411.20
IUPAC Name(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate
SMILESCCC1CCC(C(C)Cc2cc(F)c(C(=O)Oc3ccc(C#N)cc3)c(F)c2)CC1
InChIInChI=1S/C25H27F2NO2/c1-3-17-4-8-20(9-5-17)16(2)12-19-13-22(26)24(23(27)14-19)25(29)30-21-10-6-18(15-28)7-11-21/h6-7,10-11,13-14,16-17,20H,3-5,8-9,12H2,1-2H3
InChIKeyHHXLMDJYVYPPNH-UHFFFAOYSA-N
XLogP6.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate?
The IUPAC name of (4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate (CID 139708812) is (4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate.
What is the SMILES notation for (4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate?
The canonical SMILES for (4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate is CCC1CCC(C(C)Cc2cc(F)c(C(=O)Oc3ccc(C#N)cc3)c(F)c2)CC1.
What is the InChIKey of (4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate?
The InChIKey is HHXLMDJYVYPPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO2/c1-3-17-4-8-20(9-5-17)16(2)12-19-13-22(26)24(23(27)14-19)25(29)30-21-10-6-18(15-28)7-11-21/h6-7,10-11,13-14,16-17,20H,3-5,8-9,12H2,1-2H3.
What are the key properties of (4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate?
(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate has a molecular weight of 411.49 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate is sourced from PubChem (CID 139708812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).