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

C27H26N2O7 — CID 3773258

IUPACmethyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C27H26N2O7/c1-34-27(33)18-8-6-17(7-9-18)23-22(24(30)21-16-19-4-2-3-5-20(19)36-21)25(31)26(32)29(23)11-10-28-12-14-35-15-13-28/h2-9,16,23,31H,10-15H2,1H3
InChIKeyKEFYYRFUMWGQRI-UHFFFAOYSA-N
MW490.51 g/mol
LogP3.13
Rot. Bonds7

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

methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate (PubChem CID 3773258) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
PubChem CID3773258
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Namemethyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C27H26N2O7/c1-34-27(33)18-8-6-17(7-9-18)23-22(24(30)21-16-19-4-2-3-5-20(19)36-21)25(31)26(32)29(23)11-10-28-12-14-35-15-13-28/h2-9,16,23,31H,10-15H2,1H3
InChIKeyKEFYYRFUMWGQRI-UHFFFAOYSA-N
XLogP3.13
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The IUPAC name of methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate (CID 3773258) is methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
The InChIKey is KEFYYRFUMWGQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-34-27(33)18-8-6-17(7-9-18)23-22(24(30)21-16-19-4-2-3-5-20(19)36-21)25(31)26(32)29(23)11-10-28-12-14-35-15-13-28/h2-9,16,23,31H,10-15H2,1H3.
What are the key properties of methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate?
methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate has a molecular weight of 490.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-5-oxo-2H-pyrrol-2-yl]benzoate is sourced from PubChem (CID 3773258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).