(4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

C30H30N2O6 — CID 108705559

About (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108705559) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108705559
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2ccc(N(C)C)cc2)c1
• InChI: InChI=1S/C30H30N2O6/c1-17-12-20-13-19(8-11-25(20)38-17)28(33)26-27(18-6-9-21(10-7-18)31(2)3)32(30(35)29(26)34)22-14-23(36-4)16-24(15-22)37-5/h6-11,13-17,27,33H,12H2,1-5H3/b28-26-
• InChIKey: OSEUBSJDDPVEKO-SGEDCAFJSA-N
• XLogP: 4.72
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.72
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 (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 108705559) is (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is COc1cc(OC)cc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CC(C)O4)C2c2ccc(N(C)C)cc2)c1.

What is the InChIKey of (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

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

What are the key properties of (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 514.58 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,5-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).