methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate

C33H36FN3O4 — CID 11330396

About methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate

methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate (PubChem CID 11330396) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate.

Molecular Properties

• Compound Name: methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate
• PubChem CID: 11330396
• Molecular Formula: C33H36FN3O4
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.27
• IUPAC Name: methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate
• SMILES: COC(=O)C(Cc1ccc(OCc2cnn(-c3ccc(CC(C)C)cc3)c2)cc1)/C(C)=N/OCc1cccc(F)c1
• InChI: InChI=1S/C33H36FN3O4/c1-23(2)16-25-8-12-30(13-9-25)37-20-28(19-35-37)21-40-31-14-10-26(11-15-31)18-32(33(38)39-4)24(3)36-41-22-27-6-5-7-29(34)17-27/h5-15,17,19-20,23,32H,16,18,21-22H2,1-4H3/b36-24+
• InChIKey: GOKKOCOQBDCMPD-XBQJKBNESA-N
• XLogP: 6.71
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	6.71
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 methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate?

The IUPAC name of methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate (CID 11330396) is methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate.

What is the SMILES notation for methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate?

The canonical SMILES for methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate is COC(=O)C(Cc1ccc(OCc2cnn(-c3ccc(CC(C)C)cc3)c2)cc1)/C(C)=N/OCc1cccc(F)c1.

What is the InChIKey of methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate?

The InChIKey is GOKKOCOQBDCMPD-XBQJKBNESA-N. The full InChI is InChI=1S/C33H36FN3O4/c1-23(2)16-25-8-12-30(13-9-25)37-20-28(19-35-37)21-40-31-14-10-26(11-15-31)18-32(33(38)39-4)24(3)36-41-22-27-6-5-7-29(34)17-27/h5-15,17,19-20,23,32H,16,18,21-22H2,1-4H3/b36-24+.

What are the key properties of methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate?

methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate has a molecular weight of 557.67 g/mol, XLogP of 6.71, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3E)-3-[(3-fluorophenyl)methoxyimino]-2-[[4-[[1-[4-(2-methylpropyl)phenyl]pyrazol-4-yl]methoxy]phenyl]methyl]butanoate is sourced from PubChem (CID 11330396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).