3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one

C26H19ClN2O6 — CID 108647906

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccn4)C3c3cccc(O)c3)oc12
InChIInChI=1S/C26H19ClN2O6/c1-34-20-12-16(27)9-15-11-19(35-25(15)20)23(31)21-22(14-5-4-7-18(30)10-14)29(26(33)24(21)32)13-17-6-2-3-8-28-17/h2-12,22,30,32H,13H2,1H3
InChIKeyMCRNDRMVLFOBKE-UHFFFAOYSA-N
MW490.90 g/mol
LogP4.97
Rot. Bonds6

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108647906) has the molecular formula C26H19ClN2O6 and a molecular weight of 490.90 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
PubChem CID108647906
Molecular FormulaC26H19ClN2O6
Molecular Weight490.90 g/mol
Exact Mass490.09
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccn4)C3c3cccc(O)c3)oc12
InChIInChI=1S/C26H19ClN2O6/c1-34-20-12-16(27)9-15-11-19(35-25(15)20)23(31)21-22(14-5-4-7-18(30)10-14)29(26(33)24(21)32)13-17-6-2-3-8-28-17/h2-12,22,30,32H,13H2,1H3
InChIKeyMCRNDRMVLFOBKE-UHFFFAOYSA-N
XLogP4.97
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108634387
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108647986
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-2-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108627351
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108632062
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640992
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methoxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108579783
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108694587
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxypropyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627686
methyl 4-[[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoate
CID 108698939
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-1-[2-(4-methoxyphenoxy)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108699026
2-(2-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108645348
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-(2-methylpropoxy)phenyl]methyl]-2H-pyrrol-5-one
CID 108714580

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one (CID 108647906) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccn4)C3c3cccc(O)c3)oc12.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is MCRNDRMVLFOBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O6/c1-34-20-12-16(27)9-15-11-19(35-25(15)20)23(31)21-22(14-5-4-7-18(30)10-14)29(26(33)24(21)32)13-17-6-2-3-8-28-17/h2-12,22,30,32H,13H2,1H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 490.90 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108647906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).