(4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

C33H36N2O5 — CID 6222959

About (4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6222959) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is (4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 6222959
• Molecular Formula: C33H36N2O5
• Molecular Weight: 540.66 g/mol
• Exact Mass: 540.26
• IUPAC Name: (4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C33H36N2O5/c1-4-34(5-2)17-10-18-35-30(23-11-9-14-27(21-23)40-26-12-7-6-8-13-26)29(32(37)33(35)38)31(36)24-15-16-28-25(20-24)19-22(3)39-28/h6-9,11-16,20-22,30,36H,4-5,10,17-19H2,1-3H3/b31-29-
• InChIKey: LLDJISRUVQJMTB-YCNYHXFESA-N
• XLogP: 5.96
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.66
LogP ≤ 5	5.96
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 (4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione (CID 6222959) is (4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is LLDJISRUVQJMTB-YCNYHXFESA-N. The full InChI is InChI=1S/C33H36N2O5/c1-4-34(5-2)17-10-18-35-30(23-11-9-14-27(21-23)40-26-12-7-6-8-13-26)29(32(37)33(35)38)31(36)24-15-16-28-25(20-24)19-22(3)39-28/h6-9,11-16,20-22,30,36H,4-5,10,17-19H2,1-3H3/b31-29-.

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

(4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 540.66 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6222959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).