tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate

C26H30N2O3 — CID 140986346

IUPACtert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCCc1nc(C=O)cn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H30N2O3/c1-5-6-11-24-27-21(18-29)17-28(24)16-19-12-14-20(15-13-19)22-9-7-8-10-23(22)25(30)31-26(2,3)4/h7-10,12-15,17-18H,5-6,11,16H2,1-4H3
InChIKeyUYSLECXVCAEFEI-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.71
Rot. Bonds8

About tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate

tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate (PubChem CID 140986346) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
PubChem CID140986346
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Nametert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCCc1nc(C=O)cn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H30N2O3/c1-5-6-11-24-27-21(18-29)17-28(24)16-19-12-14-20(15-13-19)22-9-7-8-10-23(22)25(30)31-26(2,3)4/h7-10,12-15,17-18H,5-6,11,16H2,1-4H3
InChIKeyUYSLECXVCAEFEI-UHFFFAOYSA-N
XLogP5.71
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 57006418
tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate
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tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
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CID 15069196
tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate
CID 19036156
tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
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tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
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1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
tert-butyl 2-[4-[[2-[[2-butyl-6-(cyclopropanecarbonylamino)phenyl]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 142629701
methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate
CID 70050048
tert-butyl 2-[4-[[2-butyl-4-(2-butylpentadec-6-enoyloxymethyl)-5-methylimidazol-1-yl]methyl]phenyl]benzoate
CID 54352782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate (CID 140986346) is tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate is CCCCc1nc(C=O)cn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate?
The InChIKey is UYSLECXVCAEFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-5-6-11-24-27-21(18-29)17-28(24)16-19-12-14-20(15-13-19)22-9-7-8-10-23(22)25(30)31-26(2,3)4/h7-10,12-15,17-18H,5-6,11,16H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate?
tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate has a molecular weight of 418.54 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 140986346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).