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

C30H25FN4O4 — CID 19160703

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

N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide (PubChem CID 19160703) has the molecular formula C30H25FN4O4 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide
• PubChem CID: 19160703
• Molecular Formula: C30H25FN4O4
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.19
• IUPAC Name: N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide
• SMILES: Cc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2
• InChI: InChI=1S/C30H25FN4O4/c1-18-26-24(32-33-28(36)21-12-10-20(11-13-21)19-6-3-2-4-7-19)8-5-9-25(26)39-27(18)30(38)35-34-29(37)22-14-16-23(31)17-15-22/h2-4,6-7,10-17H,5,8-9H2,1H3,(H,33,36)(H,34,37)(H,35,38)/b32-24+
• InChIKey: HDLKOPGJNLLCNY-FEZSWGLMSA-N
• XLogP: 4.94
• TPSA: 112.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
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 N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide?

The IUPAC name of N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide (CID 19160703) is N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide.

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

The canonical SMILES for N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide is Cc1c(C(=O)NNC(=O)c2ccc(F)cc2)oc2c1/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2.

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

The InChIKey is HDLKOPGJNLLCNY-FEZSWGLMSA-N. The full InChI is InChI=1S/C30H25FN4O4/c1-18-26-24(32-33-28(36)21-12-10-20(11-13-21)19-6-3-2-4-7-19)8-5-9-25(26)39-27(18)30(38)35-34-29(37)22-14-16-23(31)17-15-22/h2-4,6-7,10-17H,5,8-9H2,1H3,(H,33,36)(H,34,37)(H,35,38)/b32-24+.

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

N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide has a molecular weight of 524.55 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2-[[(4-fluorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-phenylbenzamide is sourced from PubChem (CID 19160703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).