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

C31H35N3O4 — CID 108691059

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

(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108691059) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108691059
• Molecular Formula: C31H35N3O4
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.26
• IUPAC Name: (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)C)c3)C(=O)C(=O)N2Cc2ccncc2)cc1
• InChI: InChI=1S/C31H35N3O4/c1-6-33(7-2)24-11-8-22(9-12-24)28-27(29(35)23-10-13-26(38-5)25(18-23)20(3)4)30(36)31(37)34(28)19-21-14-16-32-17-15-21/h8-18,20,28,35H,6-7,19H2,1-5H3/b29-27-
• InChIKey: NBVFJGBEKVESLN-OHYPFYFLSA-N
• XLogP: 5.68
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.68
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-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 108691059) is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3ccc(OC)c(C(C)C)c3)C(=O)C(=O)N2Cc2ccncc2)cc1.

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

The InChIKey is NBVFJGBEKVESLN-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-6-33(7-2)24-11-8-22(9-12-24)28-27(29(35)23-10-13-26(38-5)25(18-23)20(3)4)30(36)31(37)34(28)19-21-14-16-32-17-15-21/h8-18,20,28,35H,6-7,19H2,1-5H3/b29-27-.

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

(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 513.64 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108691059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).