2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane

C25H26ClFO2 — CID 139873045

IUPAC2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)OC1
InChIInChI=1S/C25H26ClFO2/c1-2-3-18-15-28-25(29-16-18)21-10-13-23-20(14-21)9-8-19(24(23)27)7-4-17-5-11-22(26)12-6-17/h5-6,8-14,18,25H,2-4,7,15-16H2,1H3
InChIKeyJJGXZSMISRIESX-UHFFFAOYSA-N
MW412.93 g/mol
LogP6.88
Rot. Bonds6

About 2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane

2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane (PubChem CID 139873045) has the molecular formula C25H26ClFO2 and a molecular weight of 412.93 g/mol. Its IUPAC name is 2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
PubChem CID139873045
Molecular FormulaC25H26ClFO2
Molecular Weight412.93 g/mol
Exact Mass412.16
IUPAC Name2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)OC1
InChIInChI=1S/C25H26ClFO2/c1-2-3-18-15-28-25(29-16-18)21-10-13-23-20(14-21)9-8-19(24(23)27)7-4-17-5-11-22(26)12-6-17/h5-6,8-14,18,25H,2-4,7,15-16H2,1H3
InChIKeyJJGXZSMISRIESX-UHFFFAOYSA-N
XLogP6.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.93
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
CID 139871102
2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
CID 139871118
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139872424
5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane
CID 139875165
5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane
CID 139873835
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-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139875646
2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane
CID 139872778
2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-ethyl-1,3-dioxane
CID 139875690
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-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139874860

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane (CID 139873045) is 2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)OC1.
What is the InChIKey of 2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane?
The InChIKey is JJGXZSMISRIESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFO2/c1-2-3-18-15-28-25(29-16-18)21-10-13-23-20(14-21)9-8-19(24(23)27)7-4-17-5-11-22(26)12-6-17/h5-6,8-14,18,25H,2-4,7,15-16H2,1H3.
What are the key properties of 2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane?
2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane has a molecular weight of 412.93 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 139873045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).