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

C28H21ClN2O6 — CID 108672393

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

propan-2-yl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl]benzoate (PubChem CID 108672393) has the molecular formula C28H21ClN2O6 and a molecular weight of 516.94 g/mol. Its IUPAC name is propan-2-yl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl]benzoate
• PubChem CID: 108672393
• Molecular Formula: C28H21ClN2O6
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.11
• IUPAC Name: propan-2-yl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl]benzoate
• SMILES: CC(C)OC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2ccccn2)cc1
• InChI: InChI=1S/C28H21ClN2O6/c1-15(2)36-28(35)16-6-9-19(10-7-16)31-24(20-5-3-4-12-30-20)23(26(33)27(31)34)25(32)22-14-17-13-18(29)8-11-21(17)37-22/h3-15,24,33H,1-2H3
• InChIKey: BLSFMWQTLQYZFV-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 109.94 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	516.94
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl]benzoate (CID 108672393) is propan-2-yl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl]benzoate.

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

The canonical SMILES for propan-2-yl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl]benzoate is CC(C)OC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cc(Cl)ccc4o3)C2c2ccccn2)cc1.

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

The InChIKey is BLSFMWQTLQYZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN2O6/c1-15(2)36-28(35)16-6-9-19(10-7-16)31-24(20-5-3-4-12-30-20)23(26(33)27(31)34)25(32)22-14-17-13-18(29)8-11-21(17)37-22/h3-15,24,33H,1-2H3.

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

propan-2-yl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl]benzoate has a molecular weight of 516.94 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-2-yl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 108672393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).