[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate

C25H23NO6 — CID 5040133

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3[nH]c(C)c(C(C)=O)c3C)cc2)cc1
InChIInChI=1S/C25H23NO6/c1-14-23(16(3)27)15(2)26-24(14)22(29)13-31-25(30)20-7-5-18(6-8-20)19-9-11-21(12-10-19)32-17(4)28/h5-12,26H,13H2,1-4H3
InChIKeyZBRGVQZTURJDLY-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.47
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 5040133) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID5040133
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3[nH]c(C)c(C(C)=O)c3C)cc2)cc1
InChIInChI=1S/C25H23NO6/c1-14-23(16(3)27)15(2)26-24(14)22(29)13-31-25(30)20-7-5-18(6-8-20)19-9-11-21(12-10-19)32-17(4)28/h5-12,26H,13H2,1-4H3
InChIKeyZBRGVQZTURJDLY-UHFFFAOYSA-N
XLogP4.47
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2699723
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2699796
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3,4,5-triethoxybenzoate
CID 4636973
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545
ethyl 5-[2-(4-formylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3391488
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenoxy)ethanone
CID 9415675
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 6-(cyclopropylamino)pyridine-3-carboxylate
CID 55987086
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661722
[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661720

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (CID 5040133) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3[nH]c(C)c(C(C)=O)c3C)cc2)cc1.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is ZBRGVQZTURJDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c1-14-23(16(3)27)15(2)26-24(14)22(29)13-31-25(30)20-7-5-18(6-8-20)19-9-11-21(12-10-19)32-17(4)28/h5-12,26H,13H2,1-4H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 433.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 5040133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).