1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile

C26H21ClN2O4 — CID 19118520

About 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile

1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile (PubChem CID 19118520) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile
• PubChem CID: 19118520
• Molecular Formula: C26H21ClN2O4
• Molecular Weight: 460.92 g/mol
• Exact Mass: 460.12
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile
• SMILES: Cc1cc(C)c2c(C)c(C(=O)c3c(C)c(C#N)c(=O)n(Cc4ccccc4Cl)c3O)oc2c1
• InChI: InChI=1S/C26H21ClN2O4/c1-13-9-14(2)21-16(4)24(33-20(21)10-13)23(30)22-15(3)18(11-28)25(31)29(26(22)32)12-17-7-5-6-8-19(17)27/h5-10,32H,12H2,1-4H3
• InChIKey: KXFGATDSAURSRU-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 96.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.92
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile (CID 19118520) is 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile is Cc1cc(C)c2c(C)c(C(=O)c3c(C)c(C#N)c(=O)n(Cc4ccccc4Cl)c3O)oc2c1.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?

The InChIKey is KXFGATDSAURSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-13-9-14(2)21-16(4)24(33-20(21)10-13)23(30)22-15(3)18(11-28)25(31)29(26(22)32)12-17-7-5-6-8-19(17)27/h5-10,32H,12H2,1-4H3.

What are the key properties of 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile?

1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile has a molecular weight of 460.92 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-6-hydroxy-4-methyl-2-oxo-5-(3,4,6-trimethyl-1-benzofuran-2-carbonyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19118520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).