N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

C28H24ClFN4O3 — CID 126383463

About N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide

N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 126383463) has the molecular formula C28H24ClFN4O3 and a molecular weight of 518.98 g/mol. Its IUPAC name is N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
• PubChem CID: 126383463
• Molecular Formula: C28H24ClFN4O3
• Molecular Weight: 518.98 g/mol
• Exact Mass: 518.15
• IUPAC Name: N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
• SMILES: Cc1ccc(C)n1-c1ccc(C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1
• InChI: InChI=1S/C28H24ClFN4O3/c1-18-7-8-19(2)34(18)22-12-10-21(11-13-22)28(36)33-31-16-20-9-14-26(23(29)15-20)37-17-27(35)32-25-6-4-3-5-24(25)30/h3-16H,17H2,1-2H3,(H,32,35)(H,33,36)/b31-16-
• InChIKey: SZLISEBBROEIDE-ACXHZZMFSA-N
• XLogP: 5.67
• TPSA: 84.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.98
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

The IUPAC name of N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide (CID 126383463) is N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide.

What is the SMILES notation for N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

The canonical SMILES for N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1-c1ccc(C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)cc1.

What is the InChIKey of N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

The InChIKey is SZLISEBBROEIDE-ACXHZZMFSA-N. The full InChI is InChI=1S/C28H24ClFN4O3/c1-18-7-8-19(2)34(18)22-12-10-21(11-13-22)28(36)33-31-16-20-9-14-26(23(29)15-20)37-17-27(35)32-25-6-4-3-5-24(25)30/h3-16H,17H2,1-2H3,(H,32,35)(H,33,36)/b31-16-.

What are the key properties of N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide?

N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 518.98 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 126383463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).