methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate

C18H21NO6 — CID 3151227

IUPACmethyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H21NO6/c1-11(20)14-15(12-5-7-13(8-6-12)18(23)25-3)19(9-4-10-24-2)17(22)16(14)21/h5-8,15,21H,4,9-10H2,1-3H3
InChIKeyVROJVDJIGDWRGP-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.79
Rot. Bonds7

About methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate

methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 3151227) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID3151227
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Namemethyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H21NO6/c1-11(20)14-15(12-5-7-13(8-6-12)18(23)25-3)19(9-4-10-24-2)17(22)16(14)21/h5-8,15,21H,4,9-10H2,1-3H3
InChIKeyVROJVDJIGDWRGP-UHFFFAOYSA-N
XLogP1.79
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate (CID 3151227) is methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate is COCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is VROJVDJIGDWRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6/c1-11(20)14-15(12-5-7-13(8-6-12)18(23)25-3)19(9-4-10-24-2)17(22)16(14)21/h5-8,15,21H,4,9-10H2,1-3H3.
What are the key properties of methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 347.37 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-acetyl-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 3151227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).