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

C27H23FN2O5 — CID 108605506

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

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605506) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108605506
• Molecular Formula: C27H23FN2O5
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.16
• IUPAC Name: (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccc(F)cc4)C3c3cccc(O)c3)cc21
• InChI: InChI=1S/C27H23FN2O5/c1-29-11-12-35-22-10-7-18(14-21(22)29)25(32)23-24(17-3-2-4-20(31)13-17)30(27(34)26(23)33)15-16-5-8-19(28)9-6-16/h2-10,13-14,24,31-32H,11-12,15H2,1H3/b25-23-
• InChIKey: QHZOSJRZZQVLHS-BZZOAKBMSA-N
• XLogP: 3.98
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
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-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605506) is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CN1CCOc2ccc(/C(O)=C3/C(=O)C(=O)N(Cc4ccc(F)cc4)C3c3cccc(O)c3)cc21.

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

The InChIKey is QHZOSJRZZQVLHS-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-29-11-12-35-22-10-7-18(14-21(22)29)25(32)23-24(17-3-2-4-20(31)13-17)30(27(34)26(23)33)15-16-5-8-19(28)9-6-16/h2-10,13-14,24,31-32H,11-12,15H2,1H3/b25-23-.

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

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 474.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).