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

C25H23NO7 — CID 5171939

IUPACmethyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H23NO7/c1-31-13-5-12-26-21(15-8-10-16(11-9-15)25(30)32-2)20(23(28)24(26)29)22(27)19-14-17-6-3-4-7-18(17)33-19/h3-4,6-11,14,21,28H,5,12-13H2,1-2H3
InChIKeyZPKNPOOFKMWZFC-UHFFFAOYSA-N
MW449.46 g/mol
LogP3.83
Rot. Bonds8

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

methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 5171939) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID5171939
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Namemethyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C25H23NO7/c1-31-13-5-12-26-21(15-8-10-16(11-9-15)25(30)32-2)20(23(28)24(26)29)22(27)19-14-17-6-3-4-7-18(17)33-19/h3-4,6-11,14,21,28H,5,12-13H2,1-2H3
InChIKeyZPKNPOOFKMWZFC-UHFFFAOYSA-N
XLogP3.83
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate (CID 5171939) is methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate is COCCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is ZPKNPOOFKMWZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO7/c1-31-13-5-12-26-21(15-8-10-16(11-9-15)25(30)32-2)20(23(28)24(26)29)22(27)19-14-17-6-3-4-7-18(17)33-19/h3-4,6-11,14,21,28H,5,12-13H2,1-2H3.
What are the key properties of methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 449.46 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 5171939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).