3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one

C30H29NO7 — CID 4260282

About 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one

3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4260282) has the molecular formula C30H29NO7 and a molecular weight of 515.56 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4260282
• Molecular Formula: C30H29NO7
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.19
• IUPAC Name: 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1OC
• InChI: InChI=1S/C30H29NO7/c1-3-4-7-14-37-23-13-12-20(17-24(23)35-2)27-26(28(32)25-16-19-9-5-6-11-22(19)38-25)29(33)30(34)31(27)18-21-10-8-15-36-21/h5-6,8-13,15-17,27,33H,3-4,7,14,18H2,1-2H3
• InChIKey: BAJJMBIHZJYKOS-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 102.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one (CID 4260282) is 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one is CCCCCOc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)cc1OC.

What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is BAJJMBIHZJYKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO7/c1-3-4-7-14-37-23-13-12-20(17-24(23)35-2)27-26(28(32)25-16-19-9-5-6-11-22(19)38-25)29(33)30(34)31(27)18-21-10-8-15-36-21/h5-6,8-13,15-17,27,33H,3-4,7,14,18H2,1-2H3.

What are the key properties of 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one?

3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 515.56 g/mol, XLogP of 6.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2-(3-methoxy-4-pentoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4260282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).