1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C27H30N2O5 — CID 3949878

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

1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 3949878) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• PubChem CID: 3949878
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(C(C)C)cc3)oc12
• InChI: InChI=1S/C27H30N2O5/c1-16(2)17-9-11-18(12-10-17)23-22(25(31)27(32)29(23)14-13-28(3)4)24(30)21-15-19-7-6-8-20(33-5)26(19)34-21/h6-12,15-16,23,31H,13-14H2,1-5H3
• InChIKey: PKKSFKBUGPRESD-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 3949878) is 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

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

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(C(C)C)cc3)oc12.

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

The InChIKey is PKKSFKBUGPRESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-16(2)17-9-11-18(12-10-17)23-22(25(31)27(32)29(23)14-13-28(3)4)24(30)21-15-19-7-6-8-20(33-5)26(19)34-21/h6-12,15-16,23,31H,13-14H2,1-5H3.

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

1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 462.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3949878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).