(2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

C27H27N3O8 — CID 1289182

About (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one

(2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 1289182) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
• PubChem CID: 1289182
• Molecular Formula: C27H27N3O8
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.18
• IUPAC Name: (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
• SMILES: COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc([N+](=O)[O-])cc3)oc12
• InChI: InChI=1S/C27H27N3O8/c1-36-20-5-2-4-18-16-21(38-26(18)20)24(31)22-23(17-6-8-19(9-7-17)30(34)35)29(27(33)25(22)32)11-3-10-28-12-14-37-15-13-28/h2,4-9,16,23,32H,3,10-15H2,1H3/t23-/m0/s1
• InChIKey: MWIBUYOFBJINGY-QHCPKHFHSA-N
• XLogP: 3.65
• TPSA: 135.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?

The IUPAC name of (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one (CID 1289182) is (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one.

What is the SMILES notation for (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?

The canonical SMILES for (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3ccc([N+](=O)[O-])cc3)oc12.

What is the InChIKey of (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?

The InChIKey is MWIBUYOFBJINGY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N3O8/c1-36-20-5-2-4-18-16-21(38-26(18)20)24(31)22-23(17-6-8-19(9-7-17)30(34)35)29(27(33)25(22)32)11-3-10-28-12-14-37-15-13-28/h2,4-9,16,23,32H,3,10-15H2,1H3/t23-/m0/s1.

What are the key properties of (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one?

(2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 521.53 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1289182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).