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

C27H22FNO5 — CID 108605538

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

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108605538) has the molecular formula C27H22FNO5 and a molecular weight of 459.47 g/mol. Its IUPAC name is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108605538
• Molecular Formula: C27H22FNO5
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.15
• IUPAC Name: (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccc(F)cc4)C3c3cccc(O)c3)ccc2O1
• InChI: InChI=1S/C27H22FNO5/c1-15-11-19-12-18(7-10-22(19)34-15)25(31)23-24(17-3-2-4-21(30)13-17)29(27(33)26(23)32)14-16-5-8-20(28)9-6-16/h2-10,12-13,15,24,30-31H,11,14H2,1H3/b25-23-
• InChIKey: ZNBGKQSTHGFRGY-BZZOAKBMSA-N
• XLogP: 4.48
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108605538) is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccc(F)cc4)C3c3cccc(O)c3)ccc2O1.

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

The InChIKey is ZNBGKQSTHGFRGY-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H22FNO5/c1-15-11-19-12-18(7-10-22(19)34-15)25(31)23-24(17-3-2-4-21(30)13-17)29(27(33)26(23)32)14-16-5-8-20(28)9-6-16/h2-10,12-13,15,24,30-31H,11,14H2,1H3/b25-23-.

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

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 459.47 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108605538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).