methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C25H23Cl2N3O5 — CID 3525795

About methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 3525795) has the molecular formula C25H23Cl2N3O5 and a molecular weight of 516.38 g/mol. Its IUPAC name is methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 3525795
• Molecular Formula: C25H23Cl2N3O5
• Molecular Weight: 516.38 g/mol
• Exact Mass: 515.10
• IUPAC Name: methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1cccc(-c2ccc(C=NNC(=O)C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)o2)c1
• InChI: InChI=1S/C25H23Cl2N3O5/c1-14(2)22(29-23(31)19-9-7-17(26)12-20(19)27)24(32)30-28-13-18-8-10-21(35-18)15-5-4-6-16(11-15)25(33)34-3/h4-14,22H,1-3H3,(H,29,31)(H,30,32)
• InChIKey: LYRFVJGPQIXCNZ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	4.94
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 methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 3525795) is methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(C=NNC(=O)C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)o2)c1.

What is the InChIKey of methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The InChIKey is LYRFVJGPQIXCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O5/c1-14(2)22(29-23(31)19-9-7-17(26)12-20(19)27)24(32)30-28-13-18-8-10-21(35-18)15-5-4-6-16(11-15)25(33)34-3/h4-14,22H,1-3H3,(H,29,31)(H,30,32).

What are the key properties of methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 516.38 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[[[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 3525795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).