2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C30H27NO8 — CID 4864934

About 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4864934) has the molecular formula C30H27NO8 and a molecular weight of 529.55 g/mol. Its IUPAC name is 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4864934
• Molecular Formula: C30H27NO8
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
• SMILES: C=CCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccco2)cc1OCC
• InChI: InChI=1S/C30H27NO8/c1-4-13-38-21-12-11-18(15-23(21)36-5-2)26-25(28(33)30(34)31(26)17-20-9-7-14-37-20)27(32)24-16-19-8-6-10-22(35-3)29(19)39-24/h4,6-12,14-16,26,33H,1,5,13,17H2,2-3H3
• InChIKey: BZCCKOXUISWZPV-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 111.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4864934) is 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is C=CCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2Cc2ccco2)cc1OCC.

What is the InChIKey of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is BZCCKOXUISWZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO8/c1-4-13-38-21-12-11-18(15-23(21)36-5-2)26-25(28(33)30(34)31(26)17-20-9-7-14-37-20)27(32)24-16-19-8-6-10-22(35-3)29(19)39-24/h4,6-12,14-16,26,33H,1,5,13,17H2,2-3H3.

What are the key properties of 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?

2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 529.55 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(furan-2-ylmethyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).