methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate

C31H32N2O7 — CID 86589851

About methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate

methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate (PubChem CID 86589851) has the molecular formula C31H32N2O7 and a molecular weight of 544.60 g/mol. Its IUPAC name is methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate.

Molecular Properties

• Compound Name: methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate
• PubChem CID: 86589851
• Molecular Formula: C31H32N2O7
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.22
• IUPAC Name: methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate
• SMILES: COC(=O)CC/C(=N/OCc1cc(OC)c(OCc2nc(-c3ccccc3)oc2C)c(OC)c1)c1ccccc1
• InChI: InChI=1S/C31H32N2O7/c1-21-26(32-31(40-21)24-13-9-6-10-14-24)20-38-30-27(35-2)17-22(18-28(30)36-3)19-39-33-25(15-16-29(34)37-4)23-11-7-5-8-12-23/h5-14,17-18H,15-16,19-20H2,1-4H3/b33-25-
• InChIKey: UHDFGWNQZIGQNP-IVQJCJPDSA-N
• XLogP: 6.12
• TPSA: 101.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate?

The IUPAC name of methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate (CID 86589851) is methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate.

What is the SMILES notation for methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate?

The canonical SMILES for methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate is COC(=O)CC/C(=N/OCc1cc(OC)c(OCc2nc(-c3ccccc3)oc2C)c(OC)c1)c1ccccc1.

What is the InChIKey of methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate?

The InChIKey is UHDFGWNQZIGQNP-IVQJCJPDSA-N. The full InChI is InChI=1S/C31H32N2O7/c1-21-26(32-31(40-21)24-13-9-6-10-14-24)20-38-30-27(35-2)17-22(18-28(30)36-3)19-39-33-25(15-16-29(34)37-4)23-11-7-5-8-12-23/h5-14,17-18H,15-16,19-20H2,1-4H3/b33-25-.

What are the key properties of methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate?

methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate has a molecular weight of 544.60 g/mol, XLogP of 6.12, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4Z)-4-[[3,5-dimethoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-4-phenylbutanoate is sourced from PubChem (CID 86589851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).