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

C27H22ClFN2O5 — CID 108665510

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

(4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108665510) has the molecular formula C27H22ClFN2O5 and a molecular weight of 508.93 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-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108665510
• Molecular Formula: C27H22ClFN2O5
• Molecular Weight: 508.93 g/mol
• Exact Mass: 508.12
• IUPAC Name: (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C27H22ClFN2O5/c1-30-11-12-36-22-10-5-16(13-21(22)30)25(32)23-24(15-3-7-18(35-2)8-4-15)31(27(34)26(23)33)17-6-9-20(29)19(28)14-17/h3-10,13-14,24,32H,11-12H2,1-2H3/b25-23-
• InChIKey: WDSUWBAHVBJDIY-BZZOAKBMSA-N
• XLogP: 4.94
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.93
LogP ≤ 5	4.94
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-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108665510) is (4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc4c(c3)N(C)CCO4)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1.

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-(4-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is WDSUWBAHVBJDIY-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H22ClFN2O5/c1-30-11-12-36-22-10-5-16(13-21(22)30)25(32)23-24(15-3-7-18(35-2)8-4-15)31(27(34)26(23)33)17-6-9-20(29)19(28)14-17/h3-10,13-14,24,32H,11-12H2,1-2H3/b25-23-.

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-(4-methoxyphenyl)pyrrolidine-2,3-dione?

(4Z)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 508.93 g/mol, XLogP of 4.94, 4 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-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108665510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).