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

C27H22N2O5 — CID 108619527

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

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 108619527) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• PubChem CID: 108619527
• Molecular Formula: C27H22N2O5
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.15
• IUPAC Name: 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)C3c3cccc(C)c3)oc12
• InChI: InChI=1S/C27H22N2O5/c1-16-6-3-8-18(12-16)23-22(25(31)27(32)29(23)15-17-7-5-11-28-14-17)24(30)21-13-19-9-4-10-20(33-2)26(19)34-21/h3-14,23,31H,15H2,1-2H3
• InChIKey: ZGUQTZHCAKYGKK-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 108619527) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)C3c3cccc(C)c3)oc12.

What is the InChIKey of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

The InChIKey is ZGUQTZHCAKYGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-16-6-3-8-18(12-16)23-22(25(31)27(32)29(23)15-17-7-5-11-28-14-17)24(30)21-13-19-9-4-10-20(33-2)26(19)34-21/h3-14,23,31H,15H2,1-2H3.

What are the key properties of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 454.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108619527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).