[5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate

C27H27ClN2O8 — CID 108696900

About [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate

[5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate (PubChem CID 108696900) has the molecular formula C27H27ClN2O8 and a molecular weight of 542.97 g/mol. Its IUPAC name is [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate.

Molecular Properties

• Compound Name: [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate
• PubChem CID: 108696900
• Molecular Formula: C27H27ClN2O8
• Molecular Weight: 542.97 g/mol
• Exact Mass: 542.15
• IUPAC Name: [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate
• SMILES: COc1ccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)cc1OC(C)=O
• InChI: InChI=1S/C27H27ClN2O8/c1-14(31)37-19-11-15(6-7-18(19)35-4)23-22(25(33)27(34)30(23)9-8-29(2)3)24(32)20-12-16-10-17(28)13-21(36-5)26(16)38-20/h6-7,10-13,23,33H,8-9H2,1-5H3
• InChIKey: BRPFSNQPESTEQR-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 118.75 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	542.97
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate?

The IUPAC name of [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate (CID 108696900) is [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate.

What is the SMILES notation for [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate?

The canonical SMILES for [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate is COc1ccc(C2C(C(=O)c3cc4cc(Cl)cc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)cc1OC(C)=O.

What is the InChIKey of [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate?

The InChIKey is BRPFSNQPESTEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O8/c1-14(31)37-19-11-15(6-7-18(19)35-4)23-22(25(33)27(34)30(23)9-8-29(2)3)24(32)20-12-16-10-17(28)13-21(36-5)26(16)38-20/h6-7,10-13,23,33H,8-9H2,1-5H3.

What are the key properties of [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate?

[5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate has a molecular weight of 542.97 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 108696900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).