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

C32H36N2O6 — CID 3309938

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

4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 3309938) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 3309938
• Molecular Formula: C32H36N2O6
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.26
• IUPAC Name: 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(OCCC(C)C)c(OC)c2)c1
• InChI: InChI=1S/C32H36N2O6/c1-5-15-39-25-10-6-9-24(17-25)30(35)28-29(34(32(37)31(28)36)20-22-8-7-14-33-19-22)23-11-12-26(27(18-23)38-4)40-16-13-21(2)3/h6-12,14,17-19,21,29,35H,5,13,15-16,20H2,1-4H3
• InChIKey: LDBKXHVYTFYJEV-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.93
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 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 3309938) is 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(OCCC(C)C)c(OC)c2)c1.

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

The InChIKey is LDBKXHVYTFYJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-5-15-39-25-10-6-9-24(17-25)30(35)28-29(34(32(37)31(28)36)20-22-8-7-14-33-19-22)23-11-12-26(27(18-23)38-4)40-16-13-21(2)3/h6-12,14,17-19,21,29,35H,5,13,15-16,20H2,1-4H3.

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

4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 544.65 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(3-propoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3309938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).