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

C24H21BrN4O5 — CID 19156336

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

N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide (PubChem CID 19156336) has the molecular formula C24H21BrN4O5 and a molecular weight of 525.36 g/mol. Its IUPAC name is N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
• PubChem CID: 19156336
• Molecular Formula: C24H21BrN4O5
• Molecular Weight: 525.36 g/mol
• Exact Mass: 524.07
• IUPAC Name: N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
• SMILES: Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1/C(=N/NC(=O)c1ccc(O)cc1)CCC2
• InChI: InChI=1S/C24H21BrN4O5/c1-13-20-18(26-27-22(31)15-7-11-17(30)12-8-15)3-2-4-19(20)34-21(13)24(33)29-28-23(32)14-5-9-16(25)10-6-14/h5-12,30H,2-4H2,1H3,(H,27,31)(H,28,32)(H,29,33)/b26-18+
• InChIKey: GJEDEFVCUTZAOD-NLRVBDNBSA-N
• XLogP: 3.60
• TPSA: 133.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.36
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
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-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide?

The IUPAC name of N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide (CID 19156336) is N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide.

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

The canonical SMILES for N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide is Cc1c(C(=O)NNC(=O)c2ccc(Br)cc2)oc2c1/C(=N/NC(=O)c1ccc(O)cc1)CCC2.

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

The InChIKey is GJEDEFVCUTZAOD-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H21BrN4O5/c1-13-20-18(26-27-22(31)15-7-11-17(30)12-8-15)3-2-4-19(20)34-21(13)24(33)29-28-23(32)14-5-9-16(25)10-6-14/h5-12,30H,2-4H2,1H3,(H,27,31)(H,28,32)(H,29,33)/b26-18+.

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

N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide has a molecular weight of 525.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide is sourced from PubChem (CID 19156336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).