1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C26H17Cl2NO6 — CID 108669091

About 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108669091) has the molecular formula C26H17Cl2NO6 and a molecular weight of 510.33 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 108669091
• Molecular Formula: C26H17Cl2NO6
• Molecular Weight: 510.33 g/mol
• Exact Mass: 509.04
• IUPAC Name: 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(Cl)c(Cl)c4)C3c3ccc(O)cc3)oc12
• InChI: InChI=1S/C26H17Cl2NO6/c1-34-19-4-2-3-14-11-20(35-25(14)19)23(31)21-22(13-5-8-16(30)9-6-13)29(26(33)24(21)32)15-7-10-17(27)18(28)12-15/h2-12,22,30,32H,1H3
• InChIKey: ZFOFYFHXCKKVJT-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.33
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108669091) is 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(Cl)c(Cl)c4)C3c3ccc(O)cc3)oc12.

What is the InChIKey of 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is ZFOFYFHXCKKVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2NO6/c1-34-19-4-2-3-14-11-20(35-25(14)19)23(31)21-22(13-5-8-16(30)9-6-13)29(26(33)24(21)32)15-7-10-17(27)18(28)12-15/h2-12,22,30,32H,1H3.

What are the key properties of 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 510.33 g/mol, XLogP of 6.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108669091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).