propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate

C28H22N2O6 — CID 108673221

About propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate

propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate (PubChem CID 108673221) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
• PubChem CID: 108673221
• Molecular Formula: C28H22N2O6
• Molecular Weight: 482.49 g/mol
• Exact Mass: 482.15
• IUPAC Name: propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate
• SMILES: CC(C)OC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccnc2)c1
• InChI: InChI=1S/C28H22N2O6/c1-16(2)35-28(34)18-8-5-10-20(13-18)30-24(19-9-6-12-29-15-19)23(26(32)27(30)33)25(31)22-14-17-7-3-4-11-21(17)36-22/h3-16,24,32H,1-2H3
• InChIKey: HBIKYQOTZRNXDD-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.49
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate?

The IUPAC name of propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate (CID 108673221) is propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate.

What is the SMILES notation for propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate?

The canonical SMILES for propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate is CC(C)OC(=O)c1cccc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)C2c2cccnc2)c1.

What is the InChIKey of propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate?

The InChIKey is HBIKYQOTZRNXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-16(2)35-28(34)18-8-5-10-20(13-18)30-24(19-9-6-12-29-15-19)23(26(32)27(30)33)25(31)22-14-17-7-3-4-11-21(17)36-22/h3-16,24,32H,1-2H3.

What are the key properties of propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate?

propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate has a molecular weight of 482.49 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[3-(1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-3-yl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108673221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).