tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate

C25H30N2O2 — CID 10023303

IUPACtert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCCc1cncn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H30N2O2/c1-5-6-9-21-16-26-18-27(21)17-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29-25(2,3)4/h7-8,10-16,18H,5-6,9,17H2,1-4H3
InChIKeyNAFGHQZRHWFXIB-UHFFFAOYSA-N
MW390.53 g/mol
LogP5.90
Rot. Bonds7

About tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate

tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate (PubChem CID 10023303) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate
PubChem CID10023303
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Nametert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCCc1cncn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H30N2O2/c1-5-6-9-21-16-26-18-27(21)17-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29-25(2,3)4/h7-8,10-16,18H,5-6,9,17H2,1-4H3
InChIKeyNAFGHQZRHWFXIB-UHFFFAOYSA-N
XLogP5.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
CID 140986346
tert-butyl 2-[4-[(2-butylpyrazolo[1,5-a]pyridin-3-yl)methyl]phenyl]benzoate
CID 19032470
tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
CID 57006418
1-benzyl-5-butylimidazole
CID 10059100
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
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
methyl 2-butyl-5-(hydroxymethyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-4H-imidazole-5-carboxylate
CID 70050048
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
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
CID 10323602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate (CID 10023303) is tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate is CCCCc1cncn1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate?
The InChIKey is NAFGHQZRHWFXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-5-6-9-21-16-26-18-27(21)17-19-12-14-20(15-13-19)22-10-7-8-11-23(22)24(28)29-25(2,3)4/h7-8,10-16,18H,5-6,9,17H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate?
tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate has a molecular weight of 390.53 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 10023303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).