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

C29H24Cl2N4O3 — CID 19157987

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

2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (PubChem CID 19157987) has the molecular formula C29H24Cl2N4O3 and a molecular weight of 547.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
• PubChem CID: 19157987
• Molecular Formula: C29H24Cl2N4O3
• Molecular Weight: 547.44 g/mol
• Exact Mass: 546.12
• IUPAC Name: 2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
• SMILES: Cc1c(C(=O)NN(c2ccccc2)c2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1Cl)CCC2
• InChI: InChI=1S/C29H24Cl2N4O3/c1-18-26-24(32-33-28(36)22-16-15-19(30)17-23(22)31)13-8-14-25(26)38-27(18)29(37)34-35(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,15-17H,8,13-14H2,1H3,(H,33,36)(H,34,37)/b32-24+
• InChIKey: UDBMKPKWPJQXGE-FEZSWGLMSA-N
• XLogP: 6.85
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	6.85
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 2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide?

The IUPAC name of 2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide (CID 19157987) is 2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is Cc1c(C(=O)NN(c2ccccc2)c2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1Cl)CCC2.

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

The InChIKey is UDBMKPKWPJQXGE-FEZSWGLMSA-N. The full InChI is InChI=1S/C29H24Cl2N4O3/c1-18-26-24(32-33-28(36)22-16-15-19(30)17-23(22)31)13-8-14-25(26)38-27(18)29(37)34-35(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,15-17H,8,13-14H2,1H3,(H,33,36)(H,34,37)/b32-24+.

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

2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide has a molecular weight of 547.44 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(E)-[3-methyl-2-[(N-phenylanilino)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide is sourced from PubChem (CID 19157987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).