(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C27H24N2O6 — CID 108604636

About (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108604636) has the molecular formula C27H24N2O6 and a molecular weight of 472.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108604636
• Molecular Formula: C27H24N2O6
• Molecular Weight: 472.50 g/mol
• Exact Mass: 472.16
• IUPAC Name: (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C2c2cccc(O)c2)c1
• InChI: InChI=1S/C27H24N2O6/c1-28-11-12-35-22-10-9-17(14-21(22)28)25(31)23-24(16-5-3-7-19(30)13-16)29(27(33)26(23)32)18-6-4-8-20(15-18)34-2/h3-10,13-15,24,30-31H,11-12H2,1-2H3/b25-23-
• InChIKey: QWJJKJIMIJYTKD-BZZOAKBMSA-N
• XLogP: 3.86
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.50
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
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)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108604636) is (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C2c2cccc(O)c2)c1.

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

The InChIKey is QWJJKJIMIJYTKD-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24N2O6/c1-28-11-12-35-22-10-9-17(14-21(22)28)25(31)23-24(16-5-3-7-19(30)13-16)29(27(33)26(23)32)18-6-4-8-20(15-18)34-2/h3-10,13-15,24,30-31H,11-12H2,1-2H3/b25-23-.

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

(4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 472.50 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).