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

C33H28N2O5 — CID 6230352

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

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 6230352) has the molecular formula C33H28N2O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 6230352
• Molecular Formula: C33H28N2O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.20
• IUPAC Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccncc4)C3c3cccc(OCc4ccccc4)c3)ccc2O1
• InChI: InChI=1S/C33H28N2O5/c1-21-16-26-17-25(10-11-28(26)40-21)31(36)29-30(35(33(38)32(29)37)19-22-12-14-34-15-13-22)24-8-5-9-27(18-24)39-20-23-6-3-2-4-7-23/h2-15,17-18,21,30,36H,16,19-20H2,1H3/b31-29-
• InChIKey: INPOPVAHNSDVKQ-YCNYHXFESA-N
• XLogP: 5.61
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	5.61
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)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 6230352) is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3/C(=O)C(=O)N(Cc4ccncc4)C3c3cccc(OCc4ccccc4)c3)ccc2O1.

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

The InChIKey is INPOPVAHNSDVKQ-YCNYHXFESA-N. The full InChI is InChI=1S/C33H28N2O5/c1-21-16-26-17-25(10-11-28(26)40-21)31(36)29-30(35(33(38)32(29)37)19-22-12-14-34-15-13-22)24-8-5-9-27(18-24)39-20-23-6-3-2-4-7-23/h2-15,17-18,21,30,36H,16,19-20H2,1H3/b31-29-.

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

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 532.60 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenylmethoxyphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6230352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).