ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate

C28H51BrN2O3 — CID 151437118

IUPACethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@@H](C)COCCCCCCCCCC(C(C)C)(C(C)C)C(C)C)c(Br)n1
InChIInChI=1S/C28H51BrN2O3/c1-9-34-26(32)25-19-31(27(29)30-25)24(8)20-33-18-16-14-12-10-11-13-15-17-28(21(2)3,22(4)5)23(6)7/h19,21-24H,9-18,20H2,1-8H3/t24-/m0/s1
InChIKeyPDSWZKZIPWYOBI-DEOSSOPVSA-N
MW543.63 g/mol
LogP8.48
Rot. Bonds18

About ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate

ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate (PubChem CID 151437118) has the molecular formula C28H51BrN2O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate
PubChem CID151437118
Molecular FormulaC28H51BrN2O3
Molecular Weight543.63 g/mol
Exact Mass542.31
IUPAC Nameethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate
SMILESCCOC(=O)c1cn([C@@H](C)COCCCCCCCCCC(C(C)C)(C(C)C)C(C)C)c(Br)n1
InChIInChI=1S/C28H51BrN2O3/c1-9-34-26(32)25-19-31(27(29)30-25)24(8)20-33-18-16-14-12-10-11-13-15-17-28(21(2)3,22(4)5)23(6)7/h19,21-24H,9-18,20H2,1-8H3/t24-/m0/s1
InChIKeyPDSWZKZIPWYOBI-DEOSSOPVSA-N
XLogP8.48
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazole-4-carboxylate
CID 139408882
ethyl 1-[(1S)-1-cyclobutylethyl]-2-ethylimidazole-4-carboxylate
CID 175860990
ethyl 1-[(1R)-1-cyclobutylethyl]-2-ethylimidazole-4-carboxylate
CID 175860972
ethyl 5-bromo-4-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134674811
ethyl 8-bromoimidazo[1,2-a]pyridine-2-carboxylate
CID 57360969
ethyl 1-[(2R)-butan-2-yl]imidazole-4-carboxylate
CID 166520574
ethyl 6-oxo-5-propan-2-yl-1H-pyrazine-3-carboxylate
CID 177322959
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
ethyl 2-methyl-1H-imidazole-5-carboxylate;ethyl 2-methyl-1-propan-2-ylimidazole-4-carboxylate
CID 161241264
ethyl 6-bromo-8-(chloromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CID 156502979
ethyl 6-bromo-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097887
ethyl 1-[(2R)-1-fluoropropan-2-yl]imidazole-4-carboxylate
CID 155578659

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate (CID 151437118) is ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate is CCOC(=O)c1cn([C@@H](C)COCCCCCCCCCC(C(C)C)(C(C)C)C(C)C)c(Br)n1.
What is the InChIKey of ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate?
The InChIKey is PDSWZKZIPWYOBI-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H51BrN2O3/c1-9-34-26(32)25-19-31(27(29)30-25)24(8)20-33-18-16-14-12-10-11-13-15-17-28(21(2)3,22(4)5)23(6)7/h19,21-24H,9-18,20H2,1-8H3/t24-/m0/s1.
What are the key properties of ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate?
ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate has a molecular weight of 543.63 g/mol, XLogP of 8.48, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-1-[(2S)-1-[11-methyl-10,10-di(propan-2-yl)dodecoxy]propan-2-yl]imidazole-4-carboxylate is sourced from PubChem (CID 151437118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).