(4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C28H27N3O4 — CID 98353434

About (4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98353434) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is (4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98353434
• Molecular Formula: C28H27N3O4
• Molecular Weight: 469.54 g/mol
• Exact Mass: 469.20
• IUPAC Name: (4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1
• InChI: InChI=1S/C28H27N3O4/c1-17-13-21-14-20(8-11-23(21)35-17)26(32)24-25(19-6-9-22(10-7-19)30(2)3)31(28(34)27(24)33)16-18-5-4-12-29-15-18/h4-12,14-15,17,25,32H,13,16H2,1-3H3/b26-24+/t17-,25+/m0/s1
• InChIKey: NFUWFYIAGJRJEI-OTQMSCLFSA-N
• XLogP: 4.09
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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 (4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98353434) is (4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1.

What is the InChIKey of (4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is NFUWFYIAGJRJEI-OTQMSCLFSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-17-13-21-14-20(8-11-23(21)35-17)26(32)24-25(19-6-9-22(10-7-19)30(2)3)31(28(34)27(24)33)16-18-5-4-12-29-15-18/h4-12,14-15,17,25,32H,13,16H2,1-3H3/b26-24+/t17-,25+/m0/s1.

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

(4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 469.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98353434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).