(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C34H32N2O7 — CID 98317380

About (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98317380) has the molecular formula C34H32N2O7 and a molecular weight of 580.64 g/mol. Its IUPAC name is (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98317380
• Molecular Formula: C34H32N2O7
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.22
• IUPAC Name: (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC
• InChI: InChI=1S/C34H32N2O7/c1-21-15-25(43-20-22-9-6-5-7-10-22)12-13-26(21)31(37)29-30(24-16-27(40-2)33(42-4)28(17-24)41-3)36(34(39)32(29)38)19-23-11-8-14-35-18-23/h5-18,30,37H,19-20H2,1-4H3/b31-29+/t30-/m0/s1
• InChIKey: RMBJELRJJDBNNE-QMMFTLRZSA-N
• XLogP: 5.62
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	5.62
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,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 98317380) is (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC.

What is the InChIKey of (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is RMBJELRJJDBNNE-QMMFTLRZSA-N. The full InChI is InChI=1S/C34H32N2O7/c1-21-15-25(43-20-22-9-6-5-7-10-22)12-13-26(21)31(37)29-30(24-16-27(40-2)33(42-4)28(17-24)41-3)36(34(39)32(29)38)19-23-11-8-14-35-18-23/h5-18,30,37H,19-20H2,1-4H3/b31-29+/t30-/m0/s1.

What are the key properties of (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 580.64 g/mol, XLogP of 5.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98317380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).