2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one

C31H34N2O8 — CID 4866397

About 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one (PubChem CID 4866397) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
• PubChem CID: 4866397
• Molecular Formula: C31H34N2O8
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.23
• IUPAC Name: 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC
• InChI: InChI=1S/C31H34N2O8/c1-4-15-40-22-10-9-20(18-24(22)39-5-2)27-26(28(34)25-19-21-7-6-8-23(37-3)30(21)41-25)29(35)31(36)33(27)12-11-32-13-16-38-17-14-32/h4,6-10,18-19,27,35H,1,5,11-17H2,2-3H3
• InChIKey: KHQOFIQSHQNTLH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 110.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one (CID 4866397) is 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC.

What is the InChIKey of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?

The InChIKey is KHQOFIQSHQNTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-4-15-40-22-10-9-20(18-24(22)39-5-2)27-26(28(34)25-19-21-7-6-8-23(37-3)30(21)41-25)29(35)31(36)33(27)12-11-32-13-16-38-17-14-32/h4,6-10,18-19,27,35H,1,5,11-17H2,2-3H3.

What are the key properties of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?

2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one has a molecular weight of 562.62 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4866397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).