methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate

C27H25FN2O5 — CID 123349543

About methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate

methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate (PubChem CID 123349543) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
• PubChem CID: 123349543
• Molecular Formula: C27H25FN2O5
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.17
• IUPAC Name: methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
• SMILES: CON=C(COc1ccc(COc2ccc(C(C#N)CC(=O)OC)cc2)cc1F)c1ccccc1
• InChI: InChI=1S/C27H25FN2O5/c1-32-27(31)15-22(16-29)20-9-11-23(12-10-20)34-17-19-8-13-26(24(28)14-19)35-18-25(30-33-2)21-6-4-3-5-7-21/h3-14,22H,15,17-18H2,1-2H3
• InChIKey: DOLYDNWXHVSMNP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 90.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	5.00
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 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?

The IUPAC name of methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate (CID 123349543) is methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate.

What is the SMILES notation for methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?

The canonical SMILES for methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate is CON=C(COc1ccc(COc2ccc(C(C#N)CC(=O)OC)cc2)cc1F)c1ccccc1.

What is the InChIKey of methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?

The InChIKey is DOLYDNWXHVSMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-32-27(31)15-22(16-29)20-9-11-23(12-10-20)34-17-19-8-13-26(24(28)14-19)35-18-25(30-33-2)21-6-4-3-5-7-21/h3-14,22H,15,17-18H2,1-2H3.

What are the key properties of methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?

methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate has a molecular weight of 476.50 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 123349543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).