(4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate

C20H15F4NO4 — CID 162747215

IUPAC(4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
SMILESCCC1COC(c2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H15F4NO4/c1-2-10-8-27-20(28-9-10)11-3-16(23)18(17(24)4-11)19(26)29-12-5-14(21)13(7-25)15(22)6-12/h3-6,10,20H,2,8-9H2,1H3
InChIKeySXXPOKLQPQBGLO-UHFFFAOYSA-N
MW409.34 g/mol
LogP4.41
Rot. Bonds4

About (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate

(4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate (PubChem CID 162747215) has the molecular formula C20H15F4NO4 and a molecular weight of 409.34 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
PubChem CID162747215
Molecular FormulaC20H15F4NO4
Molecular Weight409.34 g/mol
Exact Mass409.09
IUPAC Name(4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
SMILESCCC1COC(c2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C20H15F4NO4/c1-2-10-8-27-20(28-9-10)11-3-16(23)18(17(24)4-11)19(26)29-12-5-14(21)13(7-25)15(22)6-12/h3-6,10,20H,2,8-9H2,1H3
InChIKeySXXPOKLQPQBGLO-UHFFFAOYSA-N
XLogP4.41
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate with MolForge

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Related Compounds

[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(5-butyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
CID 154526951
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
CID 54397868
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-octylcyclohexyl)methoxy]benzoate
CID 70254553
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698083
(3,4,5-trifluorophenyl) 2-fluoro-4-[5-(propoxymethyl)-1,3-dioxan-2-yl]benzoate
CID 122500759
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(E)-2-(4-propylcyclohexyl)ethenyl]benzoate
CID 20717214
4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile
CID 175875476
(4-cyano-3,5-difluorophenyl) (2R,4aS,10aR)-7-ethyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene-2-carboxylate
CID 21032701
2,6-difluoro-4-[5-(4-octylcyclohexyl)-1,3-dioxan-2-yl]benzonitrile
CID 54568073
(4-cyano-3,5-difluorophenyl) benzoate
CID 56628718
[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
CID 102521110
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate (CID 162747215) is (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate is CCC1COC(c2cc(F)c(C(=O)Oc3cc(F)c(C#N)c(F)c3)c(F)c2)OC1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate?
The InChIKey is SXXPOKLQPQBGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4NO4/c1-2-10-8-27-20(28-9-10)11-3-16(23)18(17(24)4-11)19(26)29-12-5-14(21)13(7-25)15(22)6-12/h3-6,10,20H,2,8-9H2,1H3.
What are the key properties of (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate?
(4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate has a molecular weight of 409.34 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate is sourced from PubChem (CID 162747215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).