1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C30H34N2O6 — CID 3427342

About 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 3427342) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 3427342
• Molecular Formula: C30H34N2O6
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.24
• IUPAC Name: 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: CCOc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H34N2O6/c1-5-36-25-18-22(13-15-23(25)37-19-21-10-7-6-8-11-21)27-26(28(33)24-14-12-20(2)38-24)29(34)30(35)32(27)17-9-16-31(3)4/h6-8,10-15,18,27,34H,5,9,16-17,19H2,1-4H3
• InChIKey: MLKUXBQNGVRQST-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 92.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 3427342) is 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1cc(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)ccc1OCc1ccccc1.

What is the InChIKey of 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is MLKUXBQNGVRQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-5-36-25-18-22(13-15-23(25)37-19-21-10-7-6-8-11-21)27-26(28(33)24-14-12-20(2)38-24)29(34)30(35)32(27)17-9-16-31(3)4/h6-8,10-15,18,27,34H,5,9,16-17,19H2,1-4H3.

What are the key properties of 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?

1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 518.61 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3427342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).