2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane

C28H30F4O3 — CID 139875124

IUPAC2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)OC1
InChIInChI=1S/C28H30F4O3/c1-2-3-21-17-33-26(34-18-21)15-8-20-7-14-25-23(16-20)11-10-22(27(25)29)9-4-19-5-12-24(13-6-19)35-28(30,31)32/h5-7,10-14,16,21,26H,2-4,8-9,15,17-18H2,1H3
InChIKeyTVUAWNILMFSSLI-UHFFFAOYSA-N
MW490.54 g/mol
LogP7.38
Rot. Bonds9

About 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane

2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 139875124) has the molecular formula C28H30F4O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
PubChem CID139875124
Molecular FormulaC28H30F4O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)OC1
InChIInChI=1S/C28H30F4O3/c1-2-3-21-17-33-26(34-18-21)15-8-20-7-14-25-23(16-20)11-10-22(27(25)29)9-4-19-5-12-24(13-6-19)35-28(30,31)32/h5-7,10-14,16,21,26H,2-4,8-9,15,17-18H2,1H3
InChIKeyTVUAWNILMFSSLI-UHFFFAOYSA-N
XLogP7.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875491
5-butyl-2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
CID 139875043
2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane
CID 139872802
2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139875646
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
CID 139871845
5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
CID 139873146
2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139871137
6-[2-(4-ethyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139870715
2-[2-[3,5-difluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656593
2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
CID 139871102
2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871664
2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)-1,3-dioxane
CID 139874099

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane (CID 139875124) is 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)OC1.
What is the InChIKey of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is TVUAWNILMFSSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4O3/c1-2-3-21-17-33-26(34-18-21)15-8-20-7-14-25-23(16-20)11-10-22(27(25)29)9-4-19-5-12-24(13-6-19)35-28(30,31)32/h5-7,10-14,16,21,26H,2-4,8-9,15,17-18H2,1H3.
What are the key properties of 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 490.54 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 139875124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).