4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione

C32H35NO6 — CID 3383807

About 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 3383807) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 3383807
• Molecular Formula: C32H35NO6
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(OCCC(C)C)c(OC)c2)c1
• InChI: InChI=1S/C32H35NO6/c1-21(2)16-18-39-26-14-13-23(20-27(26)38-4)29-28(30(34)24-11-8-12-25(19-24)37-3)31(35)32(36)33(29)17-15-22-9-6-5-7-10-22/h5-14,19-21,29,34H,15-18H2,1-4H3
• InChIKey: NPJGMVHGMYHFEB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	5.79
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 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 3383807) is 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCc3ccccc3)C2c2ccc(OCCC(C)C)c(OC)c2)c1.

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

The InChIKey is NPJGMVHGMYHFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO6/c1-21(2)16-18-39-26-14-13-23(20-27(26)38-4)29-28(30(34)24-11-8-12-25(19-24)37-3)31(35)32(36)33(29)17-15-22-9-6-5-7-10-22/h5-14,19-21,29,34H,15-18H2,1-4H3.

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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 529.63 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3383807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).