(5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile

C27H17ClN2O5 — CID 50888802

About (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile

(5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile (PubChem CID 50888802) has the molecular formula C27H17ClN2O5 and a molecular weight of 484.90 g/mol. Its IUPAC name is (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
• PubChem CID: 50888802
• Molecular Formula: C27H17ClN2O5
• Molecular Weight: 484.90 g/mol
• Exact Mass: 484.08
• IUPAC Name: (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(Cc2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1
• InChI: InChI=1S/C27H17ClN2O5/c1-15-21(25(31)30(26(32)23(15)12-29)13-16-2-6-19(28)7-3-16)11-20-8-9-24(35-20)17-4-5-18-14-34-27(33)22(18)10-17/h2-11H,13-14H2,1H3/b21-11+
• InChIKey: OAGORKCFLUMMTH-SRZZPIQSSA-N
• XLogP: 5.06
• TPSA: 100.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.90
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile?

The IUPAC name of (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile (CID 50888802) is (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(Cc2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)OC3)o1.

What is the InChIKey of (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile?

The InChIKey is OAGORKCFLUMMTH-SRZZPIQSSA-N. The full InChI is InChI=1S/C27H17ClN2O5/c1-15-21(25(31)30(26(32)23(15)12-29)13-16-2-6-19(28)7-3-16)11-20-8-9-24(35-20)17-4-5-18-14-34-27(33)22(18)10-17/h2-11H,13-14H2,1H3/b21-11+.

What are the key properties of (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile?

(5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile has a molecular weight of 484.90 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[(4-chlorophenyl)methyl]-4-methyl-2,6-dioxo-5-[[5-(3-oxo-1H-2-benzofuran-5-yl)furan-2-yl]methylidene]pyridine-3-carbonitrile is sourced from PubChem (CID 50888802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).