1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole

C21H19BrCl2N2O3 — CID 70589136

IUPAC1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c(Br)c1
InChIInChI=1S/C21H19BrCl2N2O3/c1-14-2-5-20(18(22)8-14)27-10-16-11-28-21(29-16,12-26-7-6-25-13-26)17-4-3-15(23)9-19(17)24/h2-9,13,16H,10-12H2,1H3
InChIKeyAKCMBDUCSMRHJW-UHFFFAOYSA-N
MW498.20 g/mol
LogP5.61
Rot. Bonds6

About 1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole

1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 70589136) has the molecular formula C21H19BrCl2N2O3 and a molecular weight of 498.20 g/mol. Its IUPAC name is 1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID70589136
Molecular FormulaC21H19BrCl2N2O3
Molecular Weight498.20 g/mol
Exact Mass496.00
IUPAC Name1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCc1ccc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c(Br)c1
InChIInChI=1S/C21H19BrCl2N2O3/c1-14-2-5-20(18(22)8-14)27-10-16-11-28-21(29-16,12-26-7-6-25-13-26)17-4-3-15(23)9-19(17)24/h2-9,13,16H,10-12H2,1H3
InChIKeyAKCMBDUCSMRHJW-UHFFFAOYSA-N
XLogP5.61
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.20
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
N-[2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 12854786
1-[[2-(2,4-dichlorophenyl)-4-[(3,5-dimethylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid;hydrate
CID 70588713
4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-1-ethyl-3,6-dimethylpyrazolo[3,4-b]pyridine
CID 12912200
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;2,6-dimethyl-3,4-dihydro-1H-isoquinoline
CID 161352687
[5-chloro-2-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]-4-methylphenyl]-phenylmethanone
CID 70588816
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
1-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]imidazole;dihydrochloride
CID 70575721
4-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-3-methyl-1H-1,2,4-triazole-5-thione
CID 54516402
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 21152259

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole (CID 70589136) is 1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole is Cc1ccc(OCC2COC(Cn3ccnc3)(c3ccc(Cl)cc3Cl)O2)c(Br)c1.
What is the InChIKey of 1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is AKCMBDUCSMRHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N2O3/c1-14-2-5-20(18(22)8-14)27-10-16-11-28-21(29-16,12-26-7-6-25-13-26)17-4-3-15(23)9-19(17)24/h2-9,13,16H,10-12H2,1H3.
What are the key properties of 1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 498.20 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 70589136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).