3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate

C30H34N2O6 — CID 4224782

About 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate

3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate (PubChem CID 4224782) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate.

Molecular Properties

• Compound Name: 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
• PubChem CID: 4224782
• Molecular Formula: C30H34N2O6
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.24
• IUPAC Name: 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
• SMILES: COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(CCC[NH+]4CCOCC4)C3c3ccc(C(C)C)cc3)oc12
• InChI: InChI=1S/C30H34N2O6/c1-19(2)20-8-10-21(11-9-20)26-25(27(33)24-18-22-6-4-7-23(36-3)29(22)38-24)28(34)30(35)32(26)13-5-12-31-14-16-37-17-15-31/h4,6-11,18-19,26,34H,5,12-17H2,1-3H3
• InChIKey: CDUHJKIVFVKBQE-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 96.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate?

The IUPAC name of 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate (CID 4224782) is 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate.

What is the SMILES notation for 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate?

The canonical SMILES for 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate is COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(CCC[NH+]4CCOCC4)C3c3ccc(C(C)C)cc3)oc12.

What is the InChIKey of 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate?

The InChIKey is CDUHJKIVFVKBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-19(2)20-8-10-21(11-9-20)26-25(27(33)24-18-22-6-4-7-23(36-3)29(22)38-24)28(34)30(35)32(26)13-5-12-31-14-16-37-17-15-31/h4,6-11,18-19,26,34H,5,12-17H2,1-3H3.

What are the key properties of 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate?

3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate has a molecular weight of 518.61 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate is sourced from PubChem (CID 4224782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).