4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile

C27H16ClFN2O5 — CID 108601419

About 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile

4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile (PubChem CID 108601419) has the molecular formula C27H16ClFN2O5 and a molecular weight of 502.89 g/mol. Its IUPAC name is 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile
• PubChem CID: 108601419
• Molecular Formula: C27H16ClFN2O5
• Molecular Weight: 502.89 g/mol
• Exact Mass: 502.07
• IUPAC Name: 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile
• SMILES: COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(C#N)cc4)C3c3ccc(F)cc3)oc12
• InChI: InChI=1S/C27H16ClFN2O5/c1-35-21-12-17(28)10-16-11-20(36-26(16)21)24(32)22-23(15-4-6-18(29)7-5-15)31(27(34)25(22)33)19-8-2-14(13-30)3-9-19/h2-12,23,33H,1H3
• InChIKey: KIVFRPGNGMJUCI-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 103.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.89
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile (CID 108601419) is 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile.

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

The canonical SMILES for 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(c4ccc(C#N)cc4)C3c3ccc(F)cc3)oc12.

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

The InChIKey is KIVFRPGNGMJUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClFN2O5/c1-35-21-12-17(28)10-16-11-20(36-26(16)21)24(32)22-23(15-4-6-18(29)7-5-15)31(27(34)25(22)33)19-8-2-14(13-30)3-9-19/h2-12,23,33H,1H3.

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

4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile has a molecular weight of 502.89 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 108601419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).