(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

C30H32N2O4 — CID 108690808

About (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 108690808) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 108690808
• Molecular Formula: C30H32N2O4
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24
• IUPAC Name: (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2CC2CCCO2)cc1
• InChI: InChI=1S/C30H32N2O4/c1-3-31(4-2)22-16-14-21(15-17-22)27-26(29(34)30(35)32(27)19-23-11-8-18-36-23)28(33)25-13-7-10-20-9-5-6-12-24(20)25/h5-7,9-10,12-17,23,27,33H,3-4,8,11,18-19H2,1-2H3/b28-26-
• InChIKey: BHYLWENPCOGDFE-SGEDCAFJSA-N
• XLogP: 5.29
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione (CID 108690808) is (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(C2/C(=C(/O)c3cccc4ccccc34)C(=O)C(=O)N2CC2CCCO2)cc1.

What is the InChIKey of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is BHYLWENPCOGDFE-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-3-31(4-2)22-16-14-21(15-17-22)27-26(29(34)30(35)32(27)19-23-11-8-18-36-23)28(33)25-13-7-10-20-9-5-6-12-24(20)25/h5-7,9-10,12-17,23,27,33H,3-4,8,11,18-19H2,1-2H3/b28-26-.

What are the key properties of (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione?

(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 484.60 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108690808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).