tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate

C34H38N4O3 — CID 67708438

IUPACtert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCc1nc2c(C)cc(-c3cn(CCOC)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H38N4O3/c1-7-31-36-32-23(2)18-26(29-21-37(22-35-29)16-17-40-6)19-30(32)38(31)20-24-12-14-25(15-13-24)27-10-8-9-11-28(27)33(39)41-34(3,4)5/h8-15,18-19,21-22H,7,16-17,20H2,1-6H3
InChIKeyIAHFQMFZPKVSLU-UHFFFAOYSA-N
MW550.70 g/mol
LogP7.09
Rot. Bonds9

About tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 67708438) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
PubChem CID67708438
Molecular FormulaC34H38N4O3
Molecular Weight550.70 g/mol
Exact Mass550.29
IUPAC Nametert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
SMILESCCc1nc2c(C)cc(-c3cn(CCOC)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C34H38N4O3/c1-7-31-36-32-23(2)18-26(29-21-37(22-35-29)16-17-40-6)19-30(32)38(31)20-24-12-14-25(15-13-24)27-10-8-9-11-28(27)33(39)41-34(3,4)5/h8-15,18-19,21-22H,7,16-17,20H2,1-6H3
InChIKeyIAHFQMFZPKVSLU-UHFFFAOYSA-N
XLogP7.09
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[4-[[6-[1-(3-amino-3-oxopropyl)imidazol-4-yl]-2-ethyl-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708415
tert-butyl 2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708427
tert-butyl [2-[4-[[4-methyl-2-propyl-6-[1-(3,3,3-trifluoropropyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67757930
butyl 2-[4-[[6-[1-(2-amino-2-oxoethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67713827
[2-[4-[[2-cyclopropyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67757845
tert-butyl 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate;2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid;molecular iodine
CID 169427877
tert-butyl 2-[4-[[6-(1,3-dioxoisoindol-2-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67732890
tert-butyl 2-[4-[[4-methyl-6-(5-methyl-4-propan-2-yl-1H-imidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708421
2-[4-[[6-[1-(cyclobutylmethyl)imidazol-4-yl]-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 54104120
tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 150987455
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
tert-butyl [2-[4-[[6-(1-cycloheptylimidazol-4-yl)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
CID 67758084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate (CID 67708438) is tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate is CCc1nc2c(C)cc(-c3cn(CCOC)cn3)cc2n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is IAHFQMFZPKVSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-7-31-36-32-23(2)18-26(29-21-37(22-35-29)16-17-40-6)19-30(32)38(31)20-24-12-14-25(15-13-24)27-10-8-9-11-28(27)33(39)41-34(3,4)5/h8-15,18-19,21-22H,7,16-17,20H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 550.70 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 67708438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).