2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane

C29H34F2O2 — CID 139871118

IUPAC2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
SMILESCCCCCCCC1COC(c2ccc3c(F)c(CCc4ccc(F)cc4)ccc3c2)OC1
InChIInChI=1S/C29H34F2O2/c1-2-3-4-5-6-7-22-19-32-29(33-20-22)25-14-17-27-24(18-25)13-12-23(28(27)31)11-8-21-9-15-26(30)16-10-21/h9-10,12-18,22,29H,2-8,11,19-20H2,1H3
InChIKeyOSBQTFODNBZKPG-UHFFFAOYSA-N
MW452.59 g/mol
LogP7.93
Rot. Bonds10

About 2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane

2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane (PubChem CID 139871118) has the molecular formula C29H34F2O2 and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane.

Molecular Properties

Compound Name2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
PubChem CID139871118
Molecular FormulaC29H34F2O2
Molecular Weight452.59 g/mol
Exact Mass452.25
IUPAC Name2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
SMILESCCCCCCCC1COC(c2ccc3c(F)c(CCc4ccc(F)cc4)ccc3c2)OC1
InChIInChI=1S/C29H34F2O2/c1-2-3-4-5-6-7-22-19-32-29(33-20-22)25-14-17-27-24(18-25)13-12-23(28(27)31)11-8-21-9-15-26(30)16-10-21/h9-10,12-18,22,29H,2-8,11,19-20H2,1H3
InChIKeyOSBQTFODNBZKPG-UHFFFAOYSA-N
XLogP7.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane
CID 139872861
2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
CID 139873045
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)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
CID 139871102
1-fluoro-2-[2-(4-fluorophenyl)ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139873920
5-ethyl-2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]-1,3-dioxane
CID 139875165
2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane
CID 139872802
2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139872424
2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139875646
5-but-3-enyl-2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane
CID 139873835
2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane
CID 139874806
5-[2-(4-decylcyclohexyl)ethyl]-2-(4-fluorophenyl)-1,3-dioxane
CID 70365347

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane?
The IUPAC name of 2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane (CID 139871118) is 2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane.
What is the SMILES notation for 2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane?
The canonical SMILES for 2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane is CCCCCCCC1COC(c2ccc3c(F)c(CCc4ccc(F)cc4)ccc3c2)OC1.
What is the InChIKey of 2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane?
The InChIKey is OSBQTFODNBZKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2O2/c1-2-3-4-5-6-7-22-19-32-29(33-20-22)25-14-17-27-24(18-25)13-12-23(28(27)31)11-8-21-9-15-26(30)16-10-21/h9-10,12-18,22,29H,2-8,11,19-20H2,1H3.
What are the key properties of 2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane?
2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane has a molecular weight of 452.59 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-heptyl-1,3-dioxane is sourced from PubChem (CID 139871118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).