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

C33H27Cl2N3O6 — CID 126410746

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

[4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (PubChem CID 126410746) has the molecular formula C33H27Cl2N3O6 and a molecular weight of 632.50 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] 5-chloro-2-methoxybenzoate.

Molecular Properties

• Compound Name: [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• PubChem CID: 126410746
• Molecular Formula: C33H27Cl2N3O6
• Molecular Weight: 632.50 g/mol
• Exact Mass: 631.13
• IUPAC Name: [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate
• SMILES: COc1ccc(Cl)cc1C(=O)Oc1ccc(Cl)cc1/C=N/NC(=O)c1ccc(COc2ccc(-n3c(C)ccc3C)cc2)o1
• InChI: InChI=1S/C33H27Cl2N3O6/c1-20-4-5-21(2)38(20)25-8-10-26(11-9-25)42-19-27-12-15-31(43-27)32(39)37-36-18-22-16-23(34)6-13-29(22)44-33(40)28-17-24(35)7-14-30(28)41-3/h4-18H,19H2,1-3H3,(H,37,39)/b36-18+
• InChIKey: BTKGLEAUJPCJCD-IZYHBKOJSA-N
• XLogP: 7.56
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.50
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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] 5-chloro-2-methoxybenzoate?

The IUPAC name of [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate (CID 126410746) is [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate.

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] 5-chloro-2-methoxybenzoate?

The canonical SMILES for [4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)Oc1ccc(Cl)cc1/C=N/NC(=O)c1ccc(COc2ccc(-n3c(C)ccc3C)cc2)o1.

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

The InChIKey is BTKGLEAUJPCJCD-IZYHBKOJSA-N. The full InChI is InChI=1S/C33H27Cl2N3O6/c1-20-4-5-21(2)38(20)25-8-10-26(11-9-25)42-19-27-12-15-31(43-27)32(39)37-36-18-22-16-23(34)6-13-29(22)44-33(40)28-17-24(35)7-14-30(28)41-3/h4-18H,19H2,1-3H3,(H,37,39)/b36-18+.

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] 5-chloro-2-methoxybenzoate?

[4-chloro-2-[(E)-[[5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carbonyl]hydrazinylidene]methyl]phenyl] 5-chloro-2-methoxybenzoate has a molecular weight of 632.50 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 126410746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).