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

C28H20ClNO7 — CID 108688015

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

[3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (PubChem CID 108688015) has the molecular formula C28H20ClNO7 and a molecular weight of 517.92 g/mol. Its IUPAC name is [3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
• PubChem CID: 108688015
• Molecular Formula: C28H20ClNO7
• Molecular Weight: 517.92 g/mol
• Exact Mass: 517.09
• IUPAC Name: [3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate
• SMILES: COc1cccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2cccc(OC(C)=O)c2)c1
• InChI: InChI=1S/C28H20ClNO7/c1-15(31)36-21-8-3-5-16(12-21)25-24(26(32)23-13-17-11-18(29)9-10-22(17)37-23)27(33)28(34)30(25)19-6-4-7-20(14-19)35-2/h3-14,25,33H,1-2H3
• InChIKey: HNTIHXGQSSTLDP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.92
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate (CID 108688015) is [3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate.

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

The canonical SMILES for [3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is COc1cccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2cccc(OC(C)=O)c2)c1.

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

The InChIKey is HNTIHXGQSSTLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClNO7/c1-15(31)36-21-8-3-5-16(12-21)25-24(26(32)23-13-17-11-18(29)9-10-22(17)37-23)27(33)28(34)30(25)19-6-4-7-20(14-19)35-2/h3-14,25,33H,1-2H3.

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

[3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate has a molecular weight of 517.92 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-methoxyphenyl)-5-oxo-2H-pyrrol-2-yl]phenyl] acetate is sourced from PubChem (CID 108688015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).