1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one

C34H36N2O7 — CID 4866413

About 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one

1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4866413) has the molecular formula C34H36N2O7 and a molecular weight of 584.67 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4866413
• Molecular Formula: C34H36N2O7
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.25
• IUPAC Name: 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(OCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C34H36N2O7/c1-5-35(6-2)17-18-36-30(23-15-16-25(27(19-23)41-4)42-21-22-11-8-7-9-12-22)29(32(38)34(36)39)31(37)28-20-24-13-10-14-26(40-3)33(24)43-28/h7-16,19-20,30,38H,5-6,17-18,21H2,1-4H3
• InChIKey: QWPQGWMGHSPXCB-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 101.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 4866413) is 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one is CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(OCc2ccccc2)c(OC)c1.

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

The InChIKey is QWPQGWMGHSPXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O7/c1-5-35(6-2)17-18-36-30(23-15-16-25(27(19-23)41-4)42-21-22-11-8-7-9-12-22)29(32(38)34(36)39)31(37)28-20-24-13-10-14-26(40-3)33(24)43-28/h7-16,19-20,30,38H,5-6,17-18,21H2,1-4H3.

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

1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 584.67 g/mol, XLogP of 5.95, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4866413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).