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

C29H21ClN2O5 — CID 108671611

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

4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108671611) has the molecular formula C29H21ClN2O5 and a molecular weight of 512.95 g/mol. Its IUPAC name is 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile
• PubChem CID: 108671611
• Molecular Formula: C29H21ClN2O5
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.11
• IUPAC Name: 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile
• SMILES: CC(C)Oc1cccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1
• InChI: InChI=1S/C29H21ClN2O5/c1-16(2)36-22-5-3-4-18(13-22)26-25(27(33)24-14-19-12-20(30)8-11-23(19)37-24)28(34)29(35)32(26)21-9-6-17(15-31)7-10-21/h3-14,16,26,34H,1-2H3
• InChIKey: AOAVDTMJPVYHMI-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile (CID 108671611) is 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile.

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

The canonical SMILES for 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile is CC(C)Oc1cccc(C2C(C(=O)c3cc4cc(Cl)ccc4o3)=C(O)C(=O)N2c2ccc(C#N)cc2)c1.

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

The InChIKey is AOAVDTMJPVYHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O5/c1-16(2)36-22-5-3-4-18(13-22)26-25(27(33)24-14-19-12-20(30)8-11-23(19)37-24)28(34)29(35)32(26)21-9-6-17(15-31)7-10-21/h3-14,16,26,34H,1-2H3.

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

4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 512.95 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-5-oxo-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108671611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).