3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid

C25H23F2NO5 — CID 56640714

IUPAC3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2cc(F)c(CCC(=O)O)cc2F)cc1)c1ccccc1
InChIInChI=1S/C25H23F2NO5/c1-31-28-23(18-5-3-2-4-6-18)16-32-20-10-7-17(8-11-20)15-33-24-14-21(26)19(13-22(24)27)9-12-25(29)30/h2-8,10-11,13-14H,9,12,15-16H2,1H3,(H,29,30)/b28-23+
InChIKeyARBVIFZMVXNFNL-WEMUOSSPSA-N
MW455.46 g/mol
LogP4.99
Rot. Bonds11

About 3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid

3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 56640714) has the molecular formula C25H23F2NO5 and a molecular weight of 455.46 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID56640714
Molecular FormulaC25H23F2NO5
Molecular Weight455.46 g/mol
Exact Mass455.15
IUPAC Name3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2cc(F)c(CCC(=O)O)cc2F)cc1)c1ccccc1
InChIInChI=1S/C25H23F2NO5/c1-31-28-23(18-5-3-2-4-6-18)16-32-20-10-7-17(8-11-20)15-33-24-14-21(26)19(13-22(24)27)9-12-25(29)30/h2-8,10-11,13-14H,9,12,15-16H2,1H3,(H,29,30)/b28-23+
InChIKeyARBVIFZMVXNFNL-WEMUOSSPSA-N
XLogP4.99
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.46
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid (CID 56640714) is 3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid is CO/N=C(\COc1ccc(COc2cc(F)c(CCC(=O)O)cc2F)cc1)c1ccccc1.
What is the InChIKey of 3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is ARBVIFZMVXNFNL-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H23F2NO5/c1-31-28-23(18-5-3-2-4-6-18)16-32-20-10-7-17(8-11-20)15-33-24-14-21(26)19(13-22(24)27)9-12-25(29)30/h2-8,10-11,13-14H,9,12,15-16H2,1H3,(H,29,30)/b28-23+.
What are the key properties of 3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 455.46 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 56640714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).