(5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C30H30N2O5 — CID 41312327

About (5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41312327) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is (5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 41312327
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: (5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc([C@H]2C(=C(O)c3ccc(OCCC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1
• InChI: InChI=1S/C30H30N2O5/c1-4-15-36-23-10-8-22(9-11-23)27-26(28(33)25-13-12-24(17-20(25)3)37-16-5-2)29(34)30(35)32(27)19-21-7-6-14-31-18-21/h4,6-14,17-18,27,33H,1,5,15-16,19H2,2-3H3/t27-/m0/s1
• InChIKey: PUEJGEFYXXAHLL-MHZLTWQESA-N
• XLogP: 5.37
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.37
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 41312327) is (5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is C=CCOc1ccc([C@H]2C(=C(O)c3ccc(OCCC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1.

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

The InChIKey is PUEJGEFYXXAHLL-MHZLTWQESA-N. The full InChI is InChI=1S/C30H30N2O5/c1-4-15-36-23-10-8-22(9-11-23)27-26(28(33)25-13-12-24(17-20(25)3)37-16-5-2)29(34)30(35)32(27)19-21-7-6-14-31-18-21/h4,6-14,17-18,27,33H,1,5,15-16,19H2,2-3H3/t27-/m0/s1.

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

(5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 498.58 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-5-(4-prop-2-enoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41312327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).