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

C26H27BrN4O4 — CID 19160831

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

5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (PubChem CID 19160831) has the molecular formula C26H27BrN4O4 and a molecular weight of 539.43 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
• PubChem CID: 19160831
• Molecular Formula: C26H27BrN4O4
• Molecular Weight: 539.43 g/mol
• Exact Mass: 538.12
• IUPAC Name: 5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
• SMILES: CCCCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cncc(Br)c2)CCC3)cc1
• InChI: InChI=1S/C26H27BrN4O4/c1-3-4-12-34-20-10-8-19(9-11-20)29-26(33)24-16(2)23-21(6-5-7-22(23)35-24)30-31-25(32)17-13-18(27)15-28-14-17/h8-11,13-15H,3-7,12H2,1-2H3,(H,29,33)(H,31,32)/b30-21+
• InChIKey: XNBNOJGWKSZABR-MWAVMZGNSA-N
• XLogP: 5.65
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (CID 19160831) is 5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

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

The canonical SMILES for 5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is CCCCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cncc(Br)c2)CCC3)cc1.

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

The InChIKey is XNBNOJGWKSZABR-MWAVMZGNSA-N. The full InChI is InChI=1S/C26H27BrN4O4/c1-3-4-12-34-20-10-8-19(9-11-20)29-26(33)24-16(2)23-21(6-5-7-22(23)35-24)30-31-25(32)17-13-18(27)15-28-14-17/h8-11,13-15H,3-7,12H2,1-2H3,(H,29,33)(H,31,32)/b30-21+.

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

5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 539.43 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 19160831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).