tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate

C26H32N2O3 — CID 19815392

IUPACtert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate
SMILESCCCC1(C=O)NC(C)=CN1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H32N2O3/c1-6-15-26(18-29)27-19(2)16-28(26)17-20-11-13-21(14-12-20)22-9-7-8-10-23(22)24(30)31-25(3,4)5/h7-14,16,18,27H,6,15,17H2,1-5H3
InChIKeyRRNMBNRVRKTYOU-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate

tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate (PubChem CID 19815392) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate
PubChem CID19815392
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nametert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate
SMILESCCCC1(C=O)NC(C)=CN1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H32N2O3/c1-6-15-26(18-29)27-19(2)16-28(26)17-20-11-13-21(14-12-20)22-9-7-8-10-23(22)24(30)31-25(3,4)5/h7-14,16,18,27H,6,15,17H2,1-5H3
InChIKeyRRNMBNRVRKTYOU-UHFFFAOYSA-N
XLogP5.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
CID 140986346
tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 150987455
tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
CID 57006418
tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate
CID 10023303
ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate
CID 71075103
tert-butyl 2-(4-pentan-3-ylphenyl)benzoate
CID 57014037
tert-butyl 2-[4-[[2-butyl-5-[(2,5-dioxopyrrolidin-1-yl)oxy-hydroxymethylidene]-2-methyl-4-oxoimidazolidin-1-yl]methyl]phenyl]benzoate
CID 173281799
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-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
CID 66813812
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
tert-butyl 2-[4-[[6-(1,5-dimethylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 21479283
tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732890

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate (CID 19815392) is tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate is CCCC1(C=O)NC(C)=CN1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate?
The InChIKey is RRNMBNRVRKTYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-6-15-26(18-29)27-19(2)16-28(26)17-20-11-13-21(14-12-20)22-9-7-8-10-23(22)24(30)31-25(3,4)5/h7-14,16,18,27H,6,15,17H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate?
tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate has a molecular weight of 420.55 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2-formyl-5-methyl-2-propyl-1H-imidazol-3-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 19815392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).