tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate

C27H28ClN3O4 — CID 68895862

IUPACtert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate
SMILESCCCCOC(=O)Nc1ncc(-c2cccc(C#Cc3cccc(Cl)c3)c2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C27H28ClN3O4/c1-5-6-15-34-25(32)30-24-29-18-23(31(24)26(33)35-27(2,3)4)21-11-7-9-19(16-21)13-14-20-10-8-12-22(28)17-20/h7-12,16-18H,5-6,15H2,1-4H3,(H,29,30,32)
InChIKeyQPESOZUJYBKLGR-UHFFFAOYSA-N
MW493.99 g/mol
LogP6.74
Rot. Bonds5

About tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate

tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate (PubChem CID 68895862) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate
PubChem CID68895862
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Nametert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate
SMILESCCCCOC(=O)Nc1ncc(-c2cccc(C#Cc3cccc(Cl)c3)c2)n1C(=O)OC(C)(C)C
InChIInChI=1S/C27H28ClN3O4/c1-5-6-15-34-25(32)30-24-29-18-23(31(24)26(33)35-27(2,3)4)21-11-7-9-19(16-21)13-14-20-10-8-12-22(28)17-20/h7-12,16-18H,5-6,15H2,1-4H3,(H,29,30,32)
InChIKeyQPESOZUJYBKLGR-UHFFFAOYSA-N
XLogP6.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N'-[5-(3-chlorophenyl)-1-methylimidazol-2-yl]butanediamide
CID 5187060
5-[4-[2-(3,5-difluorophenyl)ethynyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-1-carboxylic acid
CID 154362658
1-butyl-N-[(3-chlorophenyl)methyl]-5-(4-ethoxyphenyl)imidazol-2-amine;oxalic acid
CID 146051200
butyl N-(5-cyano-3-pyridinyl)carbamate
CID 175706193
tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate
CID 11995395
butyl 2-(3-chloroanilino)-2-oxoacetate
CID 6424255
butyl 4-(3-chloroanilino)-4-oxobutanoate
CID 11087295
tert-butyl 4-[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
CID 58857766
4-chlorobutyl N-(3-chlorophenyl)carbamate
CID 112683015
3-(butoxycarbonylamino)-5-[4-(3-chlorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 90036146
3-(butoxycarbonylamino)benzoic acid
CID 70253445
[5-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl] N-tert-butyl-N-ethylcarbamate
CID 122583315

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate (CID 68895862) is tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate is CCCCOC(=O)Nc1ncc(-c2cccc(C#Cc3cccc(Cl)c3)c2)n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate?
The InChIKey is QPESOZUJYBKLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-5-6-15-34-25(32)30-24-29-18-23(31(24)26(33)35-27(2,3)4)21-11-7-9-19(16-21)13-14-20-10-8-12-22(28)17-20/h7-12,16-18H,5-6,15H2,1-4H3,(H,29,30,32).
What are the key properties of tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate?
tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate has a molecular weight of 493.99 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(butoxycarbonylamino)-5-[3-[2-(3-chlorophenyl)ethynyl]phenyl]imidazole-1-carboxylate is sourced from PubChem (CID 68895862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).