[1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate

C20H27BrN2O3 — CID 21320016

IUPAC[1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate
SMILESCCCCC(=O)OC(C(Oc1ccc(Br)cc1)n1ccnc1)C(C)(C)C
InChIInChI=1S/C20H27BrN2O3/c1-5-6-7-17(24)26-18(20(2,3)4)19(23-13-12-22-14-23)25-16-10-8-15(21)9-11-16/h8-14,18-19H,5-7H2,1-4H3
InChIKeyXSQQCFLDKPQRNT-UHFFFAOYSA-N
MW423.35 g/mol
LogP5.37
Rot. Bonds8

About [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate

[1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate (PubChem CID 21320016) has the molecular formula C20H27BrN2O3 and a molecular weight of 423.35 g/mol. Its IUPAC name is [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate.

Molecular Properties

Compound Name[1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate
PubChem CID21320016
Molecular FormulaC20H27BrN2O3
Molecular Weight423.35 g/mol
Exact Mass422.12
IUPAC Name[1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate
SMILESCCCCC(=O)OC(C(Oc1ccc(Br)cc1)n1ccnc1)C(C)(C)C
InChIInChI=1S/C20H27BrN2O3/c1-5-6-7-17(24)26-18(20(2,3)4)19(23-13-12-22-14-23)25-16-10-8-15(21)9-11-16/h8-14,18-19H,5-7H2,1-4H3
InChIKeyXSQQCFLDKPQRNT-UHFFFAOYSA-N
XLogP5.37
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.35
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate with MolForge

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Related Compounds

[1-imidazol-1-yl-3,3-dimethyl-1-(4-methylsulfanylphenoxy)butan-2-yl] acetate
CID 21320017
[1-imidazol-1-yl-3,3-dimethyl-1-(4-nitrophenoxy)butan-2-yl] acetate
CID 21320024
[1-(3,4-dimethylphenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] N-methylcarbamate
CID 21320013
[1-(4-chloro-3,5-dimethylphenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] N-methylcarbamate
CID 21320036
1-[4-chloro-1-(4-chlorophenoxy)-2-ethoxy-3,3-dimethylbutyl]imidazole
CID 23335433
[3-[ethoxy(methyl)carbamoyl]oxy-4-imidazol-1-yl-2,2-dimethyl-4-(4-phenylphenoxy)butyl] acetate
CID 54260124
[4-[4-(4-chlorophenyl)phenoxy]-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] tetradecanoate
CID 21319188
[1-(4-butylphenoxy)-3,3-dimethylbutan-2-yl] imidazole-1-carboxylate
CID 14180192
[(2S)-1-(4-bromophenyl)propan-2-yl] pentanoate
CID 71427093
S-[2-bromo-1-(4-bromophenyl)-2-imidazol-1-ylethyl] octanethioate
CID 88825118
3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid
CID 135232097
1-(4-bromophenoxy)hexan-2-one
CID 162197301

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate?
The IUPAC name of [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate (CID 21320016) is [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate.
What is the SMILES notation for [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate?
The canonical SMILES for [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate is CCCCC(=O)OC(C(Oc1ccc(Br)cc1)n1ccnc1)C(C)(C)C.
What is the InChIKey of [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate?
The InChIKey is XSQQCFLDKPQRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O3/c1-5-6-7-17(24)26-18(20(2,3)4)19(23-13-12-22-14-23)25-16-10-8-15(21)9-11-16/h8-14,18-19H,5-7H2,1-4H3.
What are the key properties of [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate?
[1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate has a molecular weight of 423.35 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-yl] pentanoate is sourced from PubChem (CID 21320016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).