2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

C24H19Cl3N4O4 — CID 19158015

About 2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide

2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19158015) has the molecular formula C24H19Cl3N4O4 and a molecular weight of 533.80 g/mol. Its IUPAC name is 2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
• PubChem CID: 19158015
• Molecular Formula: C24H19Cl3N4O4
• Molecular Weight: 533.80 g/mol
• Exact Mass: 532.05
• IUPAC Name: 2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
• SMILES: Cc1c(C(=O)NNC(=O)c2ccc(Cl)cc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1Cl)CCC2
• InChI: InChI=1S/C24H19Cl3N4O4/c1-12-20-18(28-30-23(33)16-10-9-15(26)11-17(16)27)3-2-4-19(20)35-21(12)24(34)31-29-22(32)13-5-7-14(25)8-6-13/h5-11H,2-4H2,1H3,(H,29,32)(H,30,33)(H,31,34)/b28-18+
• InChIKey: TXFGPEMEPASBGD-MTDXEUNCSA-N
• XLogP: 5.09
• TPSA: 112.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.80
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
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 2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?

The IUPAC name of 2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19158015) is 2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1c(C(=O)NNC(=O)c2ccc(Cl)cc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1Cl)CCC2.

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

The InChIKey is TXFGPEMEPASBGD-MTDXEUNCSA-N. The full InChI is InChI=1S/C24H19Cl3N4O4/c1-12-20-18(28-30-23(33)16-10-9-15(26)11-17(16)27)3-2-4-19(20)35-21(12)24(34)31-29-22(32)13-5-7-14(25)8-6-13/h5-11H,2-4H2,1H3,(H,29,32)(H,30,33)(H,31,34)/b28-18+.

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

2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 533.80 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(E)-[2-[[(4-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19158015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).