(2-acetyl-1H-imidazol-5-yl)methyl benzoate

C26H24N4O6 — CID 159771076

IUPAC(2-acetyl-1H-imidazol-5-yl)methyl benzoate
SMILESCC(=O)c1ncc(COC(=O)c2ccccc2)[nH]1.CC(=O)c1ncc(COC(=O)c2ccccc2)[nH]1
InChIInChI=1S/2C13H12N2O3/c2*1-9(16)12-14-7-11(15-12)8-18-13(17)10-5-3-2-4-6-10/h2*2-7H,8H2,1H3,(H,14,15)
InChIKeyNGCUFQIJCOSZPN-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.94
Rot. Bonds8

About (2-acetyl-1H-imidazol-5-yl)methyl benzoate

(2-acetyl-1H-imidazol-5-yl)methyl benzoate (PubChem CID 159771076) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is (2-acetyl-1H-imidazol-5-yl)methyl benzoate.

Molecular Properties

Compound Name(2-acetyl-1H-imidazol-5-yl)methyl benzoate
PubChem CID159771076
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC Name(2-acetyl-1H-imidazol-5-yl)methyl benzoate
SMILESCC(=O)c1ncc(COC(=O)c2ccccc2)[nH]1.CC(=O)c1ncc(COC(=O)c2ccccc2)[nH]1
InChIInChI=1S/2C13H12N2O3/c2*1-9(16)12-14-7-11(15-12)8-18-13(17)10-5-3-2-4-6-10/h2*2-7H,8H2,1H3,(H,14,15)
InChIKeyNGCUFQIJCOSZPN-UHFFFAOYSA-N
XLogP3.94
TPSA144.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[5-(fluoromethyl)-1H-imidazol-2-yl]ethanone
CID 84762691
4-O-[(2-acetyl-1H-imidazol-5-yl)methyl] 1-O-[(2-acetyl-3H-pyrrol-5-yl)methyl] butanedioate
CID 158729520
2-methylpent-2-enyl benzoate
CID 67081704
benzyl acetate;benzyl benzoate
CID 158805672
benzyl 4-acetylbenzoate
CID 590101
benzyl benzoate
CID 2345
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830
[2-acetyl-5-(hydroxymethyl)imidazol-1-yl]methyl benzoate
CID 71105168
2-benzoyloxyethyl benzoate;ethene
CID 67969171
azane;2-methoxyethyl benzoate
CID 174560204
(4,5-dimethylimidazol-1-yl)methyl benzoate
CID 75515249
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-1H-imidazol-5-yl)methyl benzoate?
The IUPAC name of (2-acetyl-1H-imidazol-5-yl)methyl benzoate (CID 159771076) is (2-acetyl-1H-imidazol-5-yl)methyl benzoate.
What is the SMILES notation for (2-acetyl-1H-imidazol-5-yl)methyl benzoate?
The canonical SMILES for (2-acetyl-1H-imidazol-5-yl)methyl benzoate is CC(=O)c1ncc(COC(=O)c2ccccc2)[nH]1.CC(=O)c1ncc(COC(=O)c2ccccc2)[nH]1.
What is the InChIKey of (2-acetyl-1H-imidazol-5-yl)methyl benzoate?
The InChIKey is NGCUFQIJCOSZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12N2O3/c2*1-9(16)12-14-7-11(15-12)8-18-13(17)10-5-3-2-4-6-10/h2*2-7H,8H2,1H3,(H,14,15).
What are the key properties of (2-acetyl-1H-imidazol-5-yl)methyl benzoate?
(2-acetyl-1H-imidazol-5-yl)methyl benzoate has a molecular weight of 488.50 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-1H-imidazol-5-yl)methyl benzoate is sourced from PubChem (CID 159771076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).