5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C34H37N3O5 — CID 4696083

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

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 4696083) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 4696083
• Molecular Formula: C34H37N3O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.27
• IUPAC Name: 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCc2ccccc2)ccc1OCCC(C)C
• InChI: InChI=1S/C34H37N3O5/c1-5-41-27-21-25(14-15-26(27)42-20-17-22(2)3)31-29(32(38)30-23(4)35-28-13-9-10-18-36(28)30)33(39)34(40)37(31)19-16-24-11-7-6-8-12-24/h6-15,18,21-22,31,38H,5,16-17,19-20H2,1-4H3
• InChIKey: YCOVXFQXCYCQDP-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 93.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 4696083) is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCc2ccccc2)ccc1OCCC(C)C.

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

The InChIKey is YCOVXFQXCYCQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-5-41-27-21-25(14-15-26(27)42-20-17-22(2)3)31-29(32(38)30-23(4)35-28-13-9-10-18-36(28)30)33(39)34(40)37(31)19-16-24-11-7-6-8-12-24/h6-15,18,21-22,31,38H,5,16-17,19-20H2,1-4H3.

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

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 567.69 g/mol, XLogP of 6.13, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4696083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).