[1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate

C20H24N2O5 — CID 10044790

IUPAC[1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate
SMILESCCOC(=O)C(Cc1cnc[nH]1)(OC(=O)c1ccccc1)C(=O)CC(C)C
InChIInChI=1S/C20H24N2O5/c1-4-26-19(25)20(17(23)10-14(2)3,11-16-12-21-13-22-16)27-18(24)15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3,(H,21,22)
InChIKeyCQIIZQRNUQQBPX-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.73
Rot. Bonds9

About [1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate

[1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate (PubChem CID 10044790) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate.

Molecular Properties

Compound Name[1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate
PubChem CID10044790
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name[1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate
SMILESCCOC(=O)C(Cc1cnc[nH]1)(OC(=O)c1ccccc1)C(=O)CC(C)C
InChIInChI=1S/C20H24N2O5/c1-4-26-19(25)20(17(23)10-14(2)3,11-16-12-21-13-22-16)27-18(24)15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3,(H,21,22)
InChIKeyCQIIZQRNUQQBPX-UHFFFAOYSA-N
XLogP2.73
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
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[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
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ethyl 2-(1H-imidazol-5-ylmethylamino)propanoate
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CID 158970570
CID 158970570
ethyl 4-[3-(1H-imidazol-5-yl)propanoylamino]benzoate
CID 110697987
(4-ethoxy-2-hydroxy-3,3-dimethyl-4-oxobutyl) benzoate
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ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
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ethyl 2-(1H-imidazol-5-yl)-2-methylpropanoate;hydrochloride
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[(2R,4E,7R)-9-ethoxy-7-methyldeca-4,9-dien-2-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate?
The IUPAC name of [1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate (CID 10044790) is [1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate.
What is the SMILES notation for [1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate?
The canonical SMILES for [1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate is CCOC(=O)C(Cc1cnc[nH]1)(OC(=O)c1ccccc1)C(=O)CC(C)C.
What is the InChIKey of [1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate?
The InChIKey is CQIIZQRNUQQBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-4-26-19(25)20(17(23)10-14(2)3,11-16-12-21-13-22-16)27-18(24)15-8-6-5-7-9-15/h5-9,12-14H,4,10-11H2,1-3H3,(H,21,22).
What are the key properties of [1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate?
[1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate has a molecular weight of 372.42 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethoxy-2-(1H-imidazol-5-ylmethyl)-5-methyl-1,3-dioxohexan-2-yl] benzoate is sourced from PubChem (CID 10044790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).