N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide

C22H18Cl2N4O3 — CID 19158628

About N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide

N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide (PubChem CID 19158628) has the molecular formula C22H18Cl2N4O3 and a molecular weight of 457.32 g/mol. Its IUPAC name is N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
• PubChem CID: 19158628
• Molecular Formula: C22H18Cl2N4O3
• Molecular Weight: 457.32 g/mol
• Exact Mass: 456.08
• IUPAC Name: N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2
• InChI: InChI=1S/C22H18Cl2N4O3/c1-12-19-16(27-28-21(29)17-5-2-3-10-25-17)6-4-7-18(19)31-20(12)22(30)26-13-8-9-14(23)15(24)11-13/h2-3,5,8-11H,4,6-7H2,1H3,(H,26,30)(H,28,29)/b27-16+
• InChIKey: QQNAYZWTKMIGBO-JVWAILMASA-N
• XLogP: 5.01
• TPSA: 96.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.32
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?

The IUPAC name of N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide (CID 19158628) is N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide.

What is the SMILES notation for N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?

The canonical SMILES for N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide is Cc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2.

What is the InChIKey of N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?

The InChIKey is QQNAYZWTKMIGBO-JVWAILMASA-N. The full InChI is InChI=1S/C22H18Cl2N4O3/c1-12-19-16(27-28-21(29)17-5-2-3-10-25-17)6-4-7-18(19)31-20(12)22(30)26-13-8-9-14(23)15(24)11-13/h2-3,5,8-11H,4,6-7H2,1H3,(H,26,30)(H,28,29)/b27-16+.

What are the key properties of N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?

N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide has a molecular weight of 457.32 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[(3,4-dichlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide is sourced from PubChem (CID 19158628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).