methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate

C31H41N3O4 — CID 23035647

About methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate

methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate (PubChem CID 23035647) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
• PubChem CID: 23035647
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate
• SMILES: CCCCN(CCCC)CCCO/N=C(C)/C=C1/C(=O)N(c2ccc(C(=O)OC)cc2)C1c1ccccc1
• InChI: InChI=1S/C31H41N3O4/c1-5-7-19-33(20-8-6-2)21-12-22-38-32-24(3)23-28-29(25-13-10-9-11-14-25)34(30(28)35)27-17-15-26(16-18-27)31(36)37-4/h9-11,13-18,23,29H,5-8,12,19-22H2,1-4H3/b28-23+,32-24+
• InChIKey: GIEUZTIOOCYSKP-XGERQSCOSA-N
• XLogP: 6.17
• TPSA: 71.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?

The IUPAC name of methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate (CID 23035647) is methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate.

What is the SMILES notation for methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?

The canonical SMILES for methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate is CCCCN(CCCC)CCCO/N=C(C)/C=C1/C(=O)N(c2ccc(C(=O)OC)cc2)C1c1ccccc1.

What is the InChIKey of methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?

The InChIKey is GIEUZTIOOCYSKP-XGERQSCOSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-5-7-19-33(20-8-6-2)21-12-22-38-32-24(3)23-28-29(25-13-10-9-11-14-25)34(30(28)35)27-17-15-26(16-18-27)31(36)37-4/h9-11,13-18,23,29H,5-8,12,19-22H2,1-4H3/b28-23+,32-24+.

What are the key properties of methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate?

methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate has a molecular weight of 519.69 g/mol, XLogP of 6.17, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3E)-3-[(2E)-2-[3-(dibutylamino)propoxyimino]propylidene]-2-oxo-4-phenylazetidin-1-yl]benzoate is sourced from PubChem (CID 23035647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).