1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one

C33H33NO7 — CID 4861962

About 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one

1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one (PubChem CID 4861962) has the molecular formula C33H33NO7 and a molecular weight of 555.63 g/mol. Its IUPAC name is 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
• PubChem CID: 4861962
• Molecular Formula: C33H33NO7
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.23
• IUPAC Name: 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2)ccc1OCCC(C)C
• InChI: InChI=1S/C33H33NO7/c1-20(2)15-16-40-24-14-13-22(17-26(24)39-4)29-28(31(36)33(37)34(29)19-21-9-6-5-7-10-21)30(35)27-18-23-11-8-12-25(38-3)32(23)41-27/h5-14,17-18,20,29,36H,15-16,19H2,1-4H3
• InChIKey: NEIONRUETQHQCY-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

The IUPAC name of 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one (CID 4861962) is 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one.

What is the SMILES notation for 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

The canonical SMILES for 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccccc2)ccc1OCCC(C)C.

What is the InChIKey of 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

The InChIKey is NEIONRUETQHQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO7/c1-20(2)15-16-40-24-14-13-22(17-26(24)39-4)29-28(31(36)33(37)34(29)19-21-9-6-5-7-10-21)30(35)27-18-23-11-8-12-25(38-3)32(23)41-27/h5-14,17-18,20,29,36H,15-16,19H2,1-4H3.

What are the key properties of 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one?

1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one has a molecular weight of 555.63 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 4861962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).