acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one

C31H33N3O9 — CID 144620705

IUPACacetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one
SMILESCC(=O)OCOC(=O)c1ccccc1-n1cccc1.CC(=O)OCOC(=O)c1ccccc1-n1ccnc1C.CC(C)=O
InChIInChI=1S/C14H14N2O4.C14H13NO4.C3H6O/c1-10-15-7-8-16(10)13-6-4-3-5-12(13)14(18)20-9-19-11(2)17;1-11(16)18-10-19-14(17)12-6-2-3-7-13(12)15-8-4-5-9-15;1-3(2)4/h3-8H,9H2,1-2H3;2-9H,10H2,1H3;1-2H3
InChIKeyUVGWRCLYLDYAIN-UHFFFAOYSA-N
MW591.62 g/mol
LogP4.61
Rot. Bonds8

About acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one

acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one (PubChem CID 144620705) has the molecular formula C31H33N3O9 and a molecular weight of 591.62 g/mol. Its IUPAC name is acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one.

Molecular Properties

Compound Nameacetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one
PubChem CID144620705
Molecular FormulaC31H33N3O9
Molecular Weight591.62 g/mol
Exact Mass591.22
IUPAC Nameacetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one
SMILESCC(=O)OCOC(=O)c1ccccc1-n1cccc1.CC(=O)OCOC(=O)c1ccccc1-n1ccnc1C.CC(C)=O
InChIInChI=1S/C14H14N2O4.C14H13NO4.C3H6O/c1-10-15-7-8-16(10)13-6-4-3-5-12(13)14(18)20-9-19-11(2)17;1-11(16)18-10-19-14(17)12-6-2-3-7-13(12)15-8-4-5-9-15;1-3(2)4/h3-8H,9H2,1-2H3;2-9H,10H2,1H3;1-2H3
InChIKeyUVGWRCLYLDYAIN-UHFFFAOYSA-N
XLogP4.61
TPSA145.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one?
The IUPAC name of acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one (CID 144620705) is acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one.
What is the SMILES notation for acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one?
The canonical SMILES for acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one is CC(=O)OCOC(=O)c1ccccc1-n1cccc1.CC(=O)OCOC(=O)c1ccccc1-n1ccnc1C.CC(C)=O.
What is the InChIKey of acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one?
The InChIKey is UVGWRCLYLDYAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4.C14H13NO4.C3H6O/c1-10-15-7-8-16(10)13-6-4-3-5-12(13)14(18)20-9-19-11(2)17;1-11(16)18-10-19-14(17)12-6-2-3-7-13(12)15-8-4-5-9-15;1-3(2)4/h3-8H,9H2,1-2H3;2-9H,10H2,1H3;1-2H3.
What are the key properties of acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one?
acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one has a molecular weight of 591.62 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate;acetyloxymethyl 2-pyrrol-1-ylbenzoate;propan-2-one is sourced from PubChem (CID 144620705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).