5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C30H32N2O5 — CID 4630607

About 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 4630607) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 4630607
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccncc2)ccc1OCCC(C)C
• InChI: InChI=1S/C30H32N2O5/c1-4-36-25-18-23(10-11-24(25)37-17-14-20(2)3)27-26(28(33)22-8-6-5-7-9-22)29(34)30(35)32(27)19-21-12-15-31-16-13-21/h5-13,15-16,18,20,27,33H,4,14,17,19H2,1-3H3
• InChIKey: RYWXERRKJUDVBM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	5.53
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 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 4630607) is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2ccncc2)ccc1OCCC(C)C.

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

The InChIKey is RYWXERRKJUDVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-4-36-25-18-23(10-11-24(25)37-17-14-20(2)3)27-26(28(33)22-8-6-5-7-9-22)29(34)30(35)32(27)19-21-12-15-31-16-13-21/h5-13,15-16,18,20,27,33H,4,14,17,19H2,1-3H3.

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

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 500.60 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy(phenyl)methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4630607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).