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

C28H26N4O4 — CID 19162804

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

N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide (PubChem CID 19162804) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
• PubChem CID: 19162804
• Molecular Formula: C28H26N4O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
• SMILES: COc1ccc(C)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2
• InChI: InChI=1S/C28H26N4O4/c1-16-11-14-23(35-3)22(15-16)30-28(34)26-17(2)25-20(9-6-10-24(25)36-26)31-32-27(33)21-13-12-18-7-4-5-8-19(18)29-21/h4-5,7-8,11-15H,6,9-10H2,1-3H3,(H,30,34)(H,32,33)/b31-20+
• InChIKey: SCLHWXNMEOYJRN-AJBULDERSA-N
• XLogP: 5.18
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.18
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-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide?

The IUPAC name of N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide (CID 19162804) is N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide.

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

The canonical SMILES for N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide is COc1ccc(C)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc3ccccc3n1)CCC2.

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

The InChIKey is SCLHWXNMEOYJRN-AJBULDERSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-16-11-14-23(35-3)22(15-16)30-28(34)26-17(2)25-20(9-6-10-24(25)36-26)31-32-27(33)21-13-12-18-7-4-5-8-19(18)29-21/h4-5,7-8,11-15H,6,9-10H2,1-3H3,(H,30,34)(H,32,33)/b31-20+.

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

N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide is sourced from PubChem (CID 19162804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).