1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole

C22H31FN2O2 — CID 20547952

IUPAC1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole
SMILESCCCC1(CCC)COC(CCc2ccc(F)cc2)(Cn2ccnc2)OC1
InChIInChI=1S/C22H31FN2O2/c1-3-10-21(11-4-2)16-26-22(27-17-21,15-25-14-13-24-18-25)12-9-19-5-7-20(23)8-6-19/h5-8,13-14,18H,3-4,9-12,15-17H2,1-2H3
InChIKeyBAXZVPAQZWVTKT-UHFFFAOYSA-N
MW374.50 g/mol
LogP4.98
Rot. Bonds9

About 1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole

1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole (PubChem CID 20547952) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole
PubChem CID20547952
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Name1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole
SMILESCCCC1(CCC)COC(CCc2ccc(F)cc2)(Cn2ccnc2)OC1
InChIInChI=1S/C22H31FN2O2/c1-3-10-21(11-4-2)16-26-22(27-17-21,15-25-14-13-24-18-25)12-9-19-5-7-20(23)8-6-19/h5-8,13-14,18H,3-4,9-12,15-17H2,1-2H3
InChIKeyBAXZVPAQZWVTKT-UHFFFAOYSA-N
XLogP4.98
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-[2-(4-tert-butylphenyl)ethyl]-5,5-diethyl-1,3-dioxan-2-yl]methyl]imidazole
CID 20547988
1-[[5,5-dipropyl-2-[2-(2,3,5,6-tetramethylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20548070
1-[[5,5-diethyl-2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20548075
1-[[2-[2-(4-methoxyphenyl)ethyl]-5,5-di(propan-2-yl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547920
1-[[4,5,5-trimethyl-2-(2-phenylethyl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547813
1-[[2-[(3-methoxyphenyl)methyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole
CID 20547944
1-[[5,5-dimethyl-2-(3-phenylpropyl)-1,3-dioxan-2-yl]methyl]imidazole
CID 20547857
1-[[2-[2-(4-chlorophenyl)ethyl]-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547720
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[[4-(4-methylphenyl)phenyl]sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508103
1-[[2-[2-(4-fluorophenyl)ethyl]-4-[(2,4,6-trimethylphenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508029
1-[[4-[(4-bromophenyl)sulfanylmethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507808
1-[[2-[2-(3-methylphenyl)ethyl]-1,3-dioxan-2-yl]methyl]imidazole
CID 20547713

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole (CID 20547952) is 1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole is CCCC1(CCC)COC(CCc2ccc(F)cc2)(Cn2ccnc2)OC1.
What is the InChIKey of 1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole?
The InChIKey is BAXZVPAQZWVTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN2O2/c1-3-10-21(11-4-2)16-26-22(27-17-21,15-25-14-13-24-18-25)12-9-19-5-7-20(23)8-6-19/h5-8,13-14,18H,3-4,9-12,15-17H2,1-2H3.
What are the key properties of 1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole?
1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole has a molecular weight of 374.50 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-fluorophenyl)ethyl]-5,5-dipropyl-1,3-dioxan-2-yl]methyl]imidazole is sourced from PubChem (CID 20547952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).