(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C30H30N2O6 — CID 98380917

About (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98380917) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98380917
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC
• InChI: InChI=1S/C30H30N2O6/c1-4-36-24-9-6-20(16-25(24)37-5-2)27-26(28(33)21-7-8-23-22(15-21)14-18(3)38-23)29(34)30(35)32(27)17-19-10-12-31-13-11-19/h6-13,15-16,18,27,33H,4-5,14,17H2,1-3H3/b28-26+/t18-,27+/m0/s1
• InChIKey: SGUIRXDCDSDEKC-NSOCNUKWSA-N
• XLogP: 4.82
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.82
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 (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 98380917) is (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccncc2)cc1OCC.

What is the InChIKey of (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is SGUIRXDCDSDEKC-NSOCNUKWSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-4-36-24-9-6-20(16-25(24)37-5-2)27-26(28(33)21-7-8-23-22(15-21)14-18(3)38-23)29(34)30(35)32(27)17-19-10-12-31-13-11-19/h6-13,15-16,18,27,33H,4-5,14,17H2,1-3H3/b28-26+/t18-,27+/m0/s1.

What are the key properties of (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

(4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 514.58 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3,4-diethoxyphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98380917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).