[4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

C24H20BrN3O6 — CID 3728518

About [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate

[4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 3728518) has the molecular formula C24H20BrN3O6 and a molecular weight of 526.34 g/mol. Its IUPAC name is [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
• PubChem CID: 3728518
• Molecular Formula: C24H20BrN3O6
• Molecular Weight: 526.34 g/mol
• Exact Mass: 525.05
• IUPAC Name: [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
• SMILES: COc1ccccc1C(=O)NCC(=O)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccco1
• InChI: InChI=1S/C24H20BrN3O6/c1-32-21-7-3-2-6-19(21)24(31)26-15-22(29)28-27-14-16-13-17(25)8-10-20(16)34-23(30)11-9-18-5-4-12-33-18/h2-14H,15H2,1H3,(H,26,31)(H,28,29)
• InChIKey: FCLQUXOJSYKQGL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.34
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

The IUPAC name of [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate (CID 3728518) is [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate.

What is the SMILES notation for [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

The canonical SMILES for [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is COc1ccccc1C(=O)NCC(=O)NN=Cc1cc(Br)ccc1OC(=O)C=Cc1ccco1.

What is the InChIKey of [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

The InChIKey is FCLQUXOJSYKQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O6/c1-32-21-7-3-2-6-19(21)24(31)26-15-22(29)28-27-14-16-13-17(25)8-10-20(16)34-23(30)11-9-18-5-4-12-33-18/h2-14H,15H2,1H3,(H,26,31)(H,28,29).

What are the key properties of [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate?

[4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 526.34 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-2-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 3728518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).