propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C31H30N2O6 — CID 108714022

About propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate

propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 108714022) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 108714022
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C2c2cccc(C)c2)c1
• InChI: InChI=1S/C31H30N2O6/c1-4-14-39-31(37)22-9-6-10-23(17-22)33-27(20-8-5-7-19(2)16-20)26(29(35)30(33)36)28(34)21-11-12-25-24(18-21)32(3)13-15-38-25/h5-12,16-18,27,34H,4,13-15H2,1-3H3/b28-26-
• InChIKey: AOAXJVGVAIZZSX-SGEDCAFJSA-N
• XLogP: 5.02
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.02
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 propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 108714022) is propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)N(C)CCO4)C2c2cccc(C)c2)c1.

What is the InChIKey of propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is AOAXJVGVAIZZSX-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-4-14-39-31(37)22-9-6-10-23(17-22)33-27(20-8-5-7-19(2)16-20)26(29(35)30(33)36)28(34)21-11-12-25-24(18-21)32(3)13-15-38-25/h5-12,16-18,27,34H,4,13-15H2,1-3H3/b28-26-.

What are the key properties of propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate?

propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 526.59 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 3-[(3Z)-3-[hydroxy-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108714022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).