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

C27H30ClFO2 — CID 139875491

IUPAC2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)OC1
InChIInChI=1S/C27H30ClFO2/c1-2-3-21-17-30-26(31-18-21)15-8-20-7-14-25-23(16-20)11-10-22(27(25)29)9-4-19-5-12-24(28)13-6-19/h5-7,10-14,16,21,26H,2-4,8-9,15,17-18H2,1H3
InChIKeyZWALGPSZYTULKN-UHFFFAOYSA-N
MW440.99 g/mol
LogP7.14
Rot. Bonds8

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

2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane (PubChem CID 139875491) has the molecular formula C27H30ClFO2 and a molecular weight of 440.99 g/mol. Its IUPAC name is 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
PubChem CID139875491
Molecular FormulaC27H30ClFO2
Molecular Weight440.99 g/mol
Exact Mass440.19
IUPAC Name2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
SMILESCCCC1COC(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)OC1
InChIInChI=1S/C27H30ClFO2/c1-2-3-21-17-30-26(31-18-21)15-8-20-7-14-25-23(16-20)11-10-22(27(25)29)9-4-19-5-12-24(28)13-6-19/h5-7,10-14,16,21,26H,2-4,8-9,15,17-18H2,1H3
InChIKeyZWALGPSZYTULKN-UHFFFAOYSA-N
XLogP7.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.99
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propyl-1,3-dioxane
CID 139873045
2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane
CID 139875124
5-ethyl-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]-1,3-dioxane
CID 139873146
2-[2-[5-fluoro-6-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexyl-1,3-dioxane
CID 139872802
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-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871664
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-[6-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)-1,3-dioxane
CID 139871137
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874282
4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874238
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
2-[2-[4-[2-(5,6-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]ethyl]-5-propyl-1,3-dioxane
CID 139857975

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane?
The IUPAC name of 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane (CID 139875491) is 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane.
What is the SMILES notation for 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane?
The canonical SMILES for 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane is CCCC1COC(CCc2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)OC1.
What is the InChIKey of 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane?
The InChIKey is ZWALGPSZYTULKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFO2/c1-2-3-21-17-30-26(31-18-21)15-8-20-7-14-25-23(16-20)11-10-22(27(25)29)9-4-19-5-12-24(28)13-6-19/h5-7,10-14,16,21,26H,2-4,8-9,15,17-18H2,1H3.
What are the key properties of 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane?
2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane has a molecular weight of 440.99 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-(4-chlorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propyl-1,3-dioxane is sourced from PubChem (CID 139875491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).