1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole

C24H27BrN2O3 — CID 20508004

IUPAC1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(COCC2COC(CCc3ccc(Br)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C24H27BrN2O3/c1-19-2-4-21(5-3-19)14-28-15-23-16-29-24(30-23,17-27-13-12-26-18-27)11-10-20-6-8-22(25)9-7-20/h2-9,12-13,18,23H,10-11,14-17H2,1H3
InChIKeyGYGBYMUKSIQNNZ-UHFFFAOYSA-N
MW471.40 g/mol
LogP4.92
Rot. Bonds9

About 1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 20508004) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID20508004
Molecular FormulaC24H27BrN2O3
Molecular Weight471.40 g/mol
Exact Mass470.12
IUPAC Name1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(COCC2COC(CCc3ccc(Br)cc3)(Cn3ccnc3)O2)cc1
InChIInChI=1S/C24H27BrN2O3/c1-19-2-4-21(5-3-19)14-28-15-23-16-29-24(30-23,17-27-13-12-26-18-27)11-10-20-6-8-22(25)9-7-20/h2-9,12-13,18,23H,10-11,14-17H2,1H3
InChIKeyGYGBYMUKSIQNNZ-UHFFFAOYSA-N
XLogP4.92
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[2-(4-methylphenyl)ethyl]-4-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508002
1-[[4-[(4-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507999
[2-(imidazol-1-ylmethyl)-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 20507872
1-[[2-[2-(4-methylphenyl)ethyl]-4-[(2,4,6-trimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507931
1-[[2-[2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547859
1-[[4-[(3-chlorophenoxy)methyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507984
1-[[4-[(3-chlorophenyl)methoxymethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508063
1-[[2-[2-(4-methylphenyl)ethyl]-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508169
1-[[4-[(2-chlorophenyl)methoxymethyl]-2-[2-(4-fluorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508252
[2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 19813156
[(2S,4S)-2-[2-(4-ethoxyphenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 54457962
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 20508004) is 1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole is Cc1ccc(COCC2COC(CCc3ccc(Br)cc3)(Cn3ccnc3)O2)cc1.
What is the InChIKey of 1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is GYGBYMUKSIQNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O3/c1-19-2-4-21(5-3-19)14-28-15-23-16-29-24(30-23,17-27-13-12-26-18-27)11-10-20-6-8-22(25)9-7-20/h2-9,12-13,18,23H,10-11,14-17H2,1H3.
What are the key properties of 1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 471.40 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(4-bromophenyl)ethyl]-4-[(4-methylphenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 20508004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).