(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C31H31NO6 — CID 108700812

About (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108700812) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108700812
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(\O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2c2ccc(C(C)C)cc2)cc1OC
• InChI: InChI=1S/C31H31NO6/c1-18(2)19-7-11-23(12-8-19)32-28(21-9-14-25(36-3)26(17-21)37-4)27(30(34)31(32)35)29(33)22-10-13-24-20(16-22)6-5-15-38-24/h7-14,16-18,28,33H,5-6,15H2,1-4H3/b29-27+
• InChIKey: NACUFVNGZNEMDQ-ORIPQNMZSA-N
• XLogP: 5.78
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.78
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 (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108700812) is (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(\O)c3ccc4c(c3)CCCO4)C(=O)C(=O)N2c2ccc(C(C)C)cc2)cc1OC.

What is the InChIKey of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is NACUFVNGZNEMDQ-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H31NO6/c1-18(2)19-7-11-23(12-8-19)32-28(21-9-14-25(36-3)26(17-21)37-4)27(30(34)31(32)35)29(33)22-10-13-24-20(16-22)6-5-15-38-24/h7-14,16-18,28,33H,5-6,15H2,1-4H3/b29-27+.

What are the key properties of (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.59 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[3,4-dihydro-2H-chromen-6-yl(hydroxy)methylidene]-5-(3,4-dimethoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108700812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).