5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane

C22H25F3O3 — CID 59207578

IUPAC5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(c3ccc4c(F)c(F)c(F)cc4c3)OC2)OC1
InChIInChI=1S/C22H25F3O3/c1-2-3-13-4-7-19(26-10-13)16-11-27-22(28-12-16)14-5-6-17-15(8-14)9-18(23)21(25)20(17)24/h5-6,8-9,13,16,19,22H,2-4,7,10-12H2,1H3
InChIKeyFJVBIJSNIDEGPX-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.51
Rot. Bonds4

About 5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane

5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane (PubChem CID 59207578) has the molecular formula C22H25F3O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is 5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane.

Molecular Properties

Compound Name5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane
PubChem CID59207578
Molecular FormulaC22H25F3O3
Molecular Weight394.43 g/mol
Exact Mass394.18
IUPAC Name5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane
SMILESCCCC1CCC(C2COC(c3ccc4c(F)c(F)c(F)cc4c3)OC2)OC1
InChIInChI=1S/C22H25F3O3/c1-2-3-13-4-7-19(26-10-13)16-11-27-22(28-12-16)14-5-6-17-15(8-14)9-18(23)21(25)20(17)24/h5-6,8-9,13,16,19,22H,2-4,7,10-12H2,1H3
InChIKeyFJVBIJSNIDEGPX-UHFFFAOYSA-N
XLogP5.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Naphthalene, 7-(diethoxymethyl)-1,2,3,4-tetrahydro-1,1,2,4,4-pentamethyl-
CID 19912838
8-(Naphthalen-1-yl)-7,9-dioxaspiro[4.5]decane
CID 282464
trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
8-(Naphthalen-2-yl)-7,9-dioxaspiro[4.5]decane
CID 282465
3-(Naphthalen-1-yl)-2,4-dioxaspiro[5.5]undecane
CID 282469
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-2-(2-naphthyl)-6-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11524286
2-(Naphthalen-2-yl)-1,3-dioxane
CID 297642
2-(3,4,5-Trifluorophenyl)-5-(4-ethylcyclohexyl)-1,3-dioxane
CID 23574083
7,8-Dimethoxy-2-naphthalen-1-yl-6-phenyl-hexahydro-pyrano[3,2-d][1,3]dioxine
CID 15956740
5-[5,5-Bis(4-fluorophenyl)pentoxy]-2-phenyl-1,3-dioxane
CID 162668814
7,8,9,10-Tetrafluoro-3,3-dimethyl-1,5-dihydrobenzo[h][2,4]benzodioxepine
CID 53472984
2-(Dimethoxymethyl)naphthalene
CID 11447004

Frequently Asked Questions

What is the IUPAC name of 5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane?
The IUPAC name of 5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane (CID 59207578) is 5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane.
What is the SMILES notation for 5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane?
The canonical SMILES for 5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane is CCCC1CCC(C2COC(c3ccc4c(F)c(F)c(F)cc4c3)OC2)OC1.
What is the InChIKey of 5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane?
The InChIKey is FJVBIJSNIDEGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O3/c1-2-3-13-4-7-19(26-10-13)16-11-27-22(28-12-16)14-5-6-17-15(8-14)9-18(23)21(25)20(17)24/h5-6,8-9,13,16,19,22H,2-4,7,10-12H2,1H3.
What are the key properties of 5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane?
5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane has a molecular weight of 394.43 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane is sourced from PubChem (CID 59207578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).