(4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C25H20ClFN2O5 — CID 108609326

About (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 108609326) has the molecular formula C25H20ClFN2O5 and a molecular weight of 482.90 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 108609326
• Molecular Formula: C25H20ClFN2O5
• Molecular Weight: 482.90 g/mol
• Exact Mass: 482.10
• IUPAC Name: (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)o1
• InChI: InChI=1S/C25H20ClFN2O5/c1-13-3-7-20(34-13)22-21(23(30)14-4-8-19-18(11-14)28(2)9-10-33-19)24(31)25(32)29(22)15-5-6-17(27)16(26)12-15/h3-8,11-12,22,30H,9-10H2,1-2H3/b23-21-
• InChIKey: CQSNPDVLFBXSFB-LNVKXUELSA-N
• XLogP: 4.84
• TPSA: 83.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.90
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 108609326) is (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)o1.

What is the InChIKey of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

The InChIKey is CQSNPDVLFBXSFB-LNVKXUELSA-N. The full InChI is InChI=1S/C25H20ClFN2O5/c1-13-3-7-20(34-13)22-21(23(30)14-4-8-19-18(11-14)28(2)9-10-33-19)24(31)25(32)29(22)15-5-6-17(27)16(26)12-15/h3-8,11-12,22,30H,9-10H2,1-2H3/b23-21-.

What are the key properties of (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?

(4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 482.90 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108609326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).