(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C28H29N3O4 — CID 108581531

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108581531) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108581531
• Molecular Formula: C28H29N3O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.22
• IUPAC Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C28H29N3O4/c1-18(2)35-23-7-5-6-21(16-23)26(32)24-25(20-8-10-22(11-9-20)30(3)4)31(28(34)27(24)33)17-19-12-14-29-15-13-19/h5-16,18,25,32H,17H2,1-4H3/b26-24-
• InChIKey: CZSDDPSFRMPVIQ-LCUIJRPUSA-N
• XLogP: 4.56
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	4.56
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 (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108581531) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CC(C)Oc1cccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccncc3)C2c2ccc(N(C)C)cc2)c1.

What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is CZSDDPSFRMPVIQ-LCUIJRPUSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-18(2)35-23-7-5-6-21(16-23)26(32)24-25(20-8-10-22(11-9-20)30(3)4)31(28(34)27(24)33)17-19-12-14-29-15-13-19/h5-16,18,25,32H,17H2,1-4H3/b26-24-.

What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 471.56 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108581531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).