5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane

C26H25F3O2 — CID 139873835

IUPAC5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane
SMILESC=CCCC1COC(c2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)OC1
InChIInChI=1S/C26H25F3O2/c1-2-3-4-18-15-30-26(31-16-18)21-10-11-22-20(14-21)9-8-19(25(22)29)7-5-17-6-12-23(27)24(28)13-17/h2,6,8-14,18,26H,1,3-5,7,15-16H2
InChIKeyPYSYSEYKZLMBCV-UHFFFAOYSA-N
MW426.48 g/mol
LogP6.67
Rot. Bonds7

About 5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane

5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane (PubChem CID 139873835) has the molecular formula C26H25F3O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane
PubChem CID139873835
Molecular FormulaC26H25F3O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane
SMILESC=CCCC1COC(c2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)OC1
InChIInChI=1S/C26H25F3O2/c1-2-3-4-18-15-30-26(31-16-18)21-10-11-22-20(14-21)9-8-19(25(22)29)7-5-17-6-12-23(27)24(28)13-17/h2,6,8-14,18,26H,1,3-5,7,15-16H2
InChIKeyPYSYSEYKZLMBCV-UHFFFAOYSA-N
XLogP6.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139872424
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139871995
2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
CID 139873045
5-but-3-enyl-2-[2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
CID 139872592
2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139874860
5-but-3-enyl-2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-1,3-dioxane
CID 139871339
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
CID 139872861
2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
CID 139871118
6-(4-but-3-enylcyclohexyl)-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874600
2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
CID 139871102
2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane
CID 139872778
5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane
CID 139875165

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane (CID 139873835) is 5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane is C=CCCC1COC(c2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)OC1.
What is the InChIKey of 5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane?
The InChIKey is PYSYSEYKZLMBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3O2/c1-2-3-4-18-15-30-26(31-16-18)21-10-11-22-20(14-21)9-8-19(25(22)29)7-5-17-6-12-23(27)24(28)13-17/h2,6,8-14,18,26H,1,3-5,7,15-16H2.
What are the key properties of 5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane?
5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane has a molecular weight of 426.48 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane is sourced from PubChem (CID 139873835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).