4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane

C29H31FO2 — CID 118640087

IUPAC4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane
SMILESCCCc1ccc(-c2ccc(-c3ccc(C45CCC(CC)(CO4)CO5)cc3)c(F)c2)cc1
InChIInChI=1S/C29H31FO2/c1-3-5-21-6-8-22(9-7-21)24-12-15-26(27(30)18-24)23-10-13-25(14-11-23)29-17-16-28(4-2,19-31-29)20-32-29/h6-15,18H,3-5,16-17,19-20H2,1-2H3
InChIKeyZYEVCDVNJSHIRC-UHFFFAOYSA-N
MW430.56 g/mol
LogP7.50
Rot. Bonds6

About 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane

4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane (PubChem CID 118640087) has the molecular formula C29H31FO2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane
PubChem CID118640087
Molecular FormulaC29H31FO2
Molecular Weight430.56 g/mol
Exact Mass430.23
IUPAC Name4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane
SMILESCCCc1ccc(-c2ccc(-c3ccc(C45CCC(CC)(CO4)CO5)cc3)c(F)c2)cc1
InChIInChI=1S/C29H31FO2/c1-3-5-21-6-8-22(9-7-21)24-12-15-26(27(30)18-24)23-10-13-25(14-11-23)29-17-16-28(4-2,19-31-29)20-32-29/h6-15,18H,3-5,16-17,19-20H2,1-2H3
InChIKeyZYEVCDVNJSHIRC-UHFFFAOYSA-N
XLogP7.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.56
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane with MolForge

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Related Compounds

trans-5-Butyl-2-(3',3'',4'',5''-tetrafluoro-1,1':4',1''-terphenyl-4-yl)-1,3-dioxane
CID 132042669
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol
CID 175729
Orthobenzoic acid, p-fluoro-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol
CID 175730
2,6,7-Trioxabicyclo(2.2.2)octane, 4-cyclohexyl-1-(4-ethylnylphenyl)-
CID 176087
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-(phenylethynyl)phenyl)-4-propyl-
CID 3065683
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-phenyl-
CID 3065696
Silane, ((4-(4-phenyl-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl-
CID 3065697
Silane, ((4-(4-(3-fluorophenyl)-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl-
CID 3076500
Silane, ((4-(4-(4-fluorophenyl)-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)phenyl)ethynyl)trimethyl-
CID 3076501
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(3-fluorophenyl)-
CID 3076502
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(2-fluorophenyl)-
CID 3076503
2,6,7-Trioxabicyclo(2.2.2)octane, 1-(4-ethynylphenyl)-4-(4-fluorophenyl)-
CID 3076518

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane?
The IUPAC name of 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane (CID 118640087) is 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane.
What is the SMILES notation for 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane?
The canonical SMILES for 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane is CCCc1ccc(-c2ccc(-c3ccc(C45CCC(CC)(CO4)CO5)cc3)c(F)c2)cc1.
What is the InChIKey of 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane?
The InChIKey is ZYEVCDVNJSHIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FO2/c1-3-5-21-6-8-22(9-7-21)24-12-15-26(27(30)18-24)23-10-13-25(14-11-23)29-17-16-28(4-2,19-31-29)20-32-29/h6-15,18H,3-5,16-17,19-20H2,1-2H3.
What are the key properties of 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane?
4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane has a molecular weight of 430.56 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl]-2,6-dioxabicyclo[2.2.2]octane is sourced from PubChem (CID 118640087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).