(4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide

C28H29Cl2N3O6 — CID 22223605

About (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide

(4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 22223605) has the molecular formula C28H29Cl2N3O6 and a molecular weight of 574.46 g/mol. Its IUPAC name is (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 22223605
• Molecular Formula: C28H29Cl2N3O6
• Molecular Weight: 574.46 g/mol
• Exact Mass: 573.14
• IUPAC Name: (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide
• SMILES: CCCCCc1ccc(C(=O)N2C/C(=N/OCc3ccc(Cl)c(Cl)c3)CC2C(=O)NCc2ccco2)c(=O)o1
• InChI: InChI=1S/C28H29Cl2N3O6/c1-2-3-4-6-20-9-10-22(28(36)39-20)27(35)33-16-19(32-38-17-18-8-11-23(29)24(30)13-18)14-25(33)26(34)31-15-21-7-5-12-37-21/h5,7-13,25H,2-4,6,14-17H2,1H3,(H,31,34)/b32-19+
• InChIKey: XQJBXDKPHFABSM-BIZUNTBRSA-N
• XLogP: 5.38
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide (CID 22223605) is (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide is CCCCCc1ccc(C(=O)N2C/C(=N/OCc3ccc(Cl)c(Cl)c3)CC2C(=O)NCc2ccco2)c(=O)o1.

What is the InChIKey of (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is XQJBXDKPHFABSM-BIZUNTBRSA-N. The full InChI is InChI=1S/C28H29Cl2N3O6/c1-2-3-4-6-20-9-10-22(28(36)39-20)27(35)33-16-19(32-38-17-18-8-11-23(29)24(30)13-18)14-25(33)26(34)31-15-21-7-5-12-37-21/h5,7-13,25H,2-4,6,14-17H2,1H3,(H,31,34)/b32-19+.

What are the key properties of (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide?

(4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 574.46 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(3,4-dichlorophenyl)methoxyimino]-N-(furan-2-ylmethyl)-1-(2-oxo-6-pentylpyran-3-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 22223605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).