[4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

C32H24Cl3N3O5 — CID 126413704

About [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate

[4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 126413704) has the molecular formula C32H24Cl3N3O5 and a molecular weight of 636.92 g/mol. Its IUPAC name is [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• PubChem CID: 126413704
• Molecular Formula: C32H24Cl3N3O5
• Molecular Weight: 636.92 g/mol
• Exact Mass: 635.08
• IUPAC Name: [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate
• SMILES: Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)ccc3OC(=O)c3ccc(Cl)cc3Cl)o2)cc1
• InChI: InChI=1S/C32H24Cl3N3O5/c1-19-3-4-20(2)38(19)24-7-9-25(10-8-24)41-18-26-11-14-30(42-26)31(39)37-36-17-21-15-22(33)6-13-29(21)43-32(40)27-12-5-23(34)16-28(27)35/h3-17H,18H2,1-2H3,(H,37,39)/b36-17+
• InChIKey: NYUCUZOASRGVHY-KULFSUQXSA-N
• XLogP: 8.21
• TPSA: 95.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.92
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_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-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The IUPAC name of [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate (CID 126413704) is [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate.

What is the SMILES notation for [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The canonical SMILES for [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is Cc1ccc(C)n1-c1ccc(OCc2ccc(C(=O)N/N=C/c3cc(Cl)ccc3OC(=O)c3ccc(Cl)cc3Cl)o2)cc1.

What is the InChIKey of [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

The InChIKey is NYUCUZOASRGVHY-KULFSUQXSA-N. The full InChI is InChI=1S/C32H24Cl3N3O5/c1-19-3-4-20(2)38(19)24-7-9-25(10-8-24)41-18-26-11-14-30(42-26)31(39)37-36-17-21-15-22(33)6-13-29(21)43-32(40)27-12-5-23(34)16-28(27)35/h3-17H,18H2,1-2H3,(H,37,39)/b36-17+.

What are the key properties of [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate?

[4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 636.92 g/mol, XLogP of 8.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 126413704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).