ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate

C31H32N2O5 — CID 86589823

About ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate

ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate (PubChem CID 86589823) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate
• PubChem CID: 86589823
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate
• SMILES: CCOC(=O)C(C)(C)/C(=N/OCc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)c1ccccc1
• InChI: InChI=1S/C31H32N2O5/c1-5-35-30(34)31(3,4)28(24-12-8-6-9-13-24)33-37-20-23-16-18-26(19-17-23)36-21-27-22(2)38-29(32-27)25-14-10-7-11-15-25/h6-19H,5,20-21H2,1-4H3/b33-28+
• InChIKey: XQAYFIDFGDJMFS-PJJLUWSFSA-N
• XLogP: 6.74
• TPSA: 83.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate?

The IUPAC name of ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate (CID 86589823) is ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate.

What is the SMILES notation for ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate?

The canonical SMILES for ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate is CCOC(=O)C(C)(C)/C(=N/OCc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)c1ccccc1.

What is the InChIKey of ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate?

The InChIKey is XQAYFIDFGDJMFS-PJJLUWSFSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-5-35-30(34)31(3,4)28(24-12-8-6-9-13-24)33-37-20-23-16-18-26(19-17-23)36-21-27-22(2)38-29(32-27)25-14-10-7-11-15-25/h6-19H,5,20-21H2,1-4H3/b33-28+.

What are the key properties of ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate?

ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate has a molecular weight of 512.61 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3E)-2,2-dimethyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]-3-phenylpropanoate is sourced from PubChem (CID 86589823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).