(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C30H40N2O7 — CID 108702681

About (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108702681) has the molecular formula C30H40N2O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108702681
• Molecular Formula: C30H40N2O7
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.28
• IUPAC Name: (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccc(OCC(C)C)c2)C1c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1S/C30H40N2O7/c1-8-31(9-2)13-14-32-26(21-16-23(36-5)29(38-7)24(17-21)37-6)25(28(34)30(32)35)27(33)20-11-10-12-22(15-20)39-18-19(3)4/h10-12,15-17,19,26,33H,8-9,13-14,18H2,1-7H3/b27-25+
• InChIKey: QEMYFCDXJFYODH-IMVLJIQESA-N
• XLogP: 4.51
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108702681) is (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccc(OCC(C)C)c2)C1c1cc(OC)c(OC)c(OC)c1.

What is the InChIKey of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is QEMYFCDXJFYODH-IMVLJIQESA-N. The full InChI is InChI=1S/C30H40N2O7/c1-8-31(9-2)13-14-32-26(21-16-23(36-5)29(38-7)24(17-21)37-6)25(28(34)30(32)35)27(33)20-11-10-12-22(15-20)39-18-19(3)4/h10-12,15-17,19,26,33H,8-9,13-14,18H2,1-7H3/b27-25+.

What are the key properties of (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 540.66 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108702681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).