3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one

C30H27ClN2O7 — CID 108715537

About 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one (PubChem CID 108715537) has the molecular formula C30H27ClN2O7 and a molecular weight of 563.01 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• PubChem CID: 108715537
• Molecular Formula: C30H27ClN2O7
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.15
• IUPAC Name: 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)ccc1O
• InChI: InChI=1S/C30H27ClN2O7/c1-5-39-22-13-16(6-11-21(22)34)26-25(27(35)23-14-17-12-18(31)15-24(38-4)29(17)40-23)28(36)30(37)33(26)20-9-7-19(8-10-20)32(2)3/h6-15,26,34,36H,5H2,1-4H3
• InChIKey: WNJYDZYWBJPERR-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one (CID 108715537) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one.

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

The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)ccc1O.

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

The InChIKey is WNJYDZYWBJPERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O7/c1-5-39-22-13-16(6-11-21(22)34)26-25(27(35)23-14-17-12-18(31)15-24(38-4)29(17)40-23)28(36)30(37)33(26)20-9-7-19(8-10-20)32(2)3/h6-15,26,34,36H,5H2,1-4H3.

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one has a molecular weight of 563.01 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[4-(dimethylamino)phenyl]-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one is sourced from PubChem (CID 108715537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).