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

C28H23ClN4O4 — CID 19158711

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

N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide (PubChem CID 19158711) has the molecular formula C28H23ClN4O4 and a molecular weight of 514.97 g/mol. Its IUPAC name is N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
• PubChem CID: 19158711
• Molecular Formula: C28H23ClN4O4
• Molecular Weight: 514.97 g/mol
• Exact Mass: 514.14
• IUPAC Name: N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
• SMILES: Cc1c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2
• InChI: InChI=1S/C28H23ClN4O4/c1-17-25-20(32-33-27(34)21-10-5-6-15-30-21)11-7-12-24(25)37-26(17)28(35)31-22-16-18(29)13-14-23(22)36-19-8-3-2-4-9-19/h2-6,8-10,13-16H,7,11-12H2,1H3,(H,31,35)(H,33,34)/b32-20+
• InChIKey: QYCLGZFUJHFMMG-UZWMFBFFSA-N
• XLogP: 6.15
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.97
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide?

The IUPAC name of N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide (CID 19158711) is N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide.

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

The canonical SMILES for N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide is Cc1c(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)oc2c1/C(=N/NC(=O)c1ccccn1)CCC2.

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

The InChIKey is QYCLGZFUJHFMMG-UZWMFBFFSA-N. The full InChI is InChI=1S/C28H23ClN4O4/c1-17-25-20(32-33-27(34)21-10-5-6-15-30-21)11-7-12-24(25)37-26(17)28(35)31-22-16-18(29)13-14-23(22)36-19-8-3-2-4-9-19/h2-6,8-10,13-16H,7,11-12H2,1H3,(H,31,35)(H,33,34)/b32-20+.

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

N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide has a molecular weight of 514.97 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide is sourced from PubChem (CID 19158711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).