3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one

C32H30ClNO6 — CID 108713014

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one (PubChem CID 108713014) has the molecular formula C32H30ClNO6 and a molecular weight of 560.05 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
• PubChem CID: 108713014
• Molecular Formula: C32H30ClNO6
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.18
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
• SMILES: COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccc(OC(C)(C)C)cc4)C3c3cccc(C)c3)oc12
• InChI: InChI=1S/C32H30ClNO6/c1-18-7-6-8-20(13-18)27-26(28(35)24-15-21-14-22(33)16-25(38-5)30(21)39-24)29(36)31(37)34(27)17-19-9-11-23(12-10-19)40-32(2,3)4/h6-16,27,36H,17H2,1-5H3
• InChIKey: FYQIPBIZXDOOMS-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one?

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one (CID 108713014) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one.

What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one?

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccc(OC(C)(C)C)cc4)C3c3cccc(C)c3)oc12.

What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one?

The InChIKey is FYQIPBIZXDOOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO6/c1-18-7-6-8-20(13-18)27-26(28(35)24-15-21-14-22(33)16-25(38-5)30(21)39-24)29(36)31(37)34(27)17-19-9-11-23(12-10-19)40-32(2,3)4/h6-16,27,36H,17H2,1-5H3.

What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one?

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one has a molecular weight of 560.05 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108713014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).