(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

C27H33N3O5 — CID 108580820

About (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (PubChem CID 108580820) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• PubChem CID: 108580820
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione
• SMILES: CC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H33N3O5/c1-17(2)34-15-13-30-24(18-6-9-20(10-7-18)28(3)4)23(26(32)27(30)33)25(31)19-8-11-22-21(16-19)29(5)12-14-35-22/h6-11,16-17,24,31H,12-15H2,1-5H3/b25-23-
• InChIKey: HDMIZNDSRITEBB-BZZOAKBMSA-N
• XLogP: 3.43
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione (CID 108580820) is (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is CC(C)OCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)N(C)CCO3)C1c1ccc(N(C)C)cc1.

What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

The InChIKey is HDMIZNDSRITEBB-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-17(2)34-15-13-30-24(18-6-9-20(10-7-18)28(3)4)23(26(32)27(30)33)25(31)19-8-11-22-21(16-19)29(5)12-14-35-22/h6-11,16-17,24,31H,12-15H2,1-5H3/b25-23-.

What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione?

(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione has a molecular weight of 479.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-1-(2-propan-2-yloxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108580820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).