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

C26H27F3O3 — CID 139871102

IUPAC2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)OC1
InChIInChI=1S/C26H27F3O3/c1-2-3-18-15-30-25(31-16-18)21-10-13-23-20(14-21)9-8-19(24(23)27)7-4-17-5-11-22(12-6-17)32-26(28)29/h5-6,8-14,18,25-26H,2-4,7,15-16H2,1H3
InChIKeyKSRSYSOALGSEAW-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.83
Rot. Bonds8

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

2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane (PubChem CID 139871102) has the molecular formula C26H27F3O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
PubChem CID139871102
Molecular FormulaC26H27F3O3
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)OC1
InChIInChI=1S/C26H27F3O3/c1-2-3-18-15-30-25(31-16-18)21-10-13-23-20(14-21)9-8-19(24(23)27)7-4-17-5-11-22(12-6-17)32-26(28)29/h5-6,8-14,18,25-26H,2-4,7,15-16H2,1H3
InChIKeyKSRSYSOALGSEAW-UHFFFAOYSA-N
XLogP6.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
CID 139873045
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-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
CID 139871118
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene
CID 139870936
2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139875646
2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139874860
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
2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane
CID 139874806
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875124
2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
CID 139872861
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-prop-2-enylcyclohexyl)naphthalene
CID 139871894

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane (CID 139871102) is 2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane is CCCC1COC(c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)OC1.
What is the InChIKey of 2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane?
The InChIKey is KSRSYSOALGSEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O3/c1-2-3-18-15-30-25(31-16-18)21-10-13-23-20(14-21)9-8-19(24(23)27)7-4-17-5-11-22(12-6-17)32-26(28)29/h5-6,8-14,18,25-26H,2-4,7,15-16H2,1H3.
What are the key properties of 2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane?
2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane has a molecular weight of 444.49 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[4-(difluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 139871102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).