2-(4,5-diethyl-1H-imidazol-2-yl)phenol

C39H48N6O3 — CID 139127100

IUPAC2-(4,5-diethyl-1H-imidazol-2-yl)phenol
SMILESCCc1nc(-c2ccccc2O)[nH]c1CC.CCc1nc(-c2ccccc2O)[nH]c1CC.CCc1nc(-c2ccccc2O)[nH]c1CC
InChIInChI=1S/3C13H16N2O/c3*1-3-10-11(4-2)15-13(14-10)9-7-5-6-8-12(9)16/h3*5-8,16H,3-4H2,1-2H3,(H,14,15)
InChIKeyGMJVXYFNOXIOCP-UHFFFAOYSA-N
MW648.85 g/mol
LogP8.72
Rot. Bonds9

About 2-(4,5-diethyl-1H-imidazol-2-yl)phenol

2-(4,5-diethyl-1H-imidazol-2-yl)phenol (PubChem CID 139127100) has the molecular formula C39H48N6O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is 2-(4,5-diethyl-1H-imidazol-2-yl)phenol.

Molecular Properties

Compound Name2-(4,5-diethyl-1H-imidazol-2-yl)phenol
PubChem CID139127100
Molecular FormulaC39H48N6O3
Molecular Weight648.85 g/mol
Exact Mass648.38
IUPAC Name2-(4,5-diethyl-1H-imidazol-2-yl)phenol
SMILESCCc1nc(-c2ccccc2O)[nH]c1CC.CCc1nc(-c2ccccc2O)[nH]c1CC.CCc1nc(-c2ccccc2O)[nH]c1CC
InChIInChI=1S/3C13H16N2O/c3*1-3-10-11(4-2)15-13(14-10)9-7-5-6-8-12(9)16/h3*5-8,16H,3-4H2,1-2H3,(H,14,15)
InChIKeyGMJVXYFNOXIOCP-UHFFFAOYSA-N
XLogP8.72
TPSA146.73 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 58.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethyl-5-methyl-1H-imidazol-2-yl)-5-methylphenol
CID 155660193
4-ethyl-2-(2-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
CID 136668750
5-ethyl-2-pyridin-2-yl-1H-imidazol-4-ol
CID 137263617
4-(4,5-diethyl-1H-imidazol-2-yl)pyridin-2-amine
CID 102970075
methyl 2-(2-bromophenyl)-5-ethyl-1H-imidazole-4-carboxylate
CID 61414281
methyl 2-(2-chlorophenyl)-5-ethyl-1H-imidazole-4-carboxylate
CID 43445072
[4-(2-chlorophenyl)-5-ethyl-1H-imidazol-2-yl]methanol
CID 105498426
2-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]phenol
CID 135755905
5-bromo-2-(2-chlorophenyl)-6-ethyl-1H-pyrimidine-4-thione
CID 106479966
2-[6-[2-(2-hydroxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]phenol
CID 159684416
6-(2-hydroxyphenyl)-4-phenoxy-1H-1,3,5-triazin-2-one
CID 135827465
2-[2-(hydroxymethyl)-5-propan-2-yl-1H-imidazol-4-yl]phenol
CID 105490983

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-diethyl-1H-imidazol-2-yl)phenol?
The IUPAC name of 2-(4,5-diethyl-1H-imidazol-2-yl)phenol (CID 139127100) is 2-(4,5-diethyl-1H-imidazol-2-yl)phenol.
What is the SMILES notation for 2-(4,5-diethyl-1H-imidazol-2-yl)phenol?
The canonical SMILES for 2-(4,5-diethyl-1H-imidazol-2-yl)phenol is CCc1nc(-c2ccccc2O)[nH]c1CC.CCc1nc(-c2ccccc2O)[nH]c1CC.CCc1nc(-c2ccccc2O)[nH]c1CC.
What is the InChIKey of 2-(4,5-diethyl-1H-imidazol-2-yl)phenol?
The InChIKey is GMJVXYFNOXIOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H16N2O/c3*1-3-10-11(4-2)15-13(14-10)9-7-5-6-8-12(9)16/h3*5-8,16H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-(4,5-diethyl-1H-imidazol-2-yl)phenol?
2-(4,5-diethyl-1H-imidazol-2-yl)phenol has a molecular weight of 648.85 g/mol, XLogP of 8.72, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-diethyl-1H-imidazol-2-yl)phenol is sourced from PubChem (CID 139127100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).