3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid

C26H26FNO6 — CID 56640207

IUPAC3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H26FNO6/c1-31-21-11-6-20(7-12-21)25(28-32-2)17-34-22-9-3-18(4-10-22)16-33-23-13-5-19(24(27)15-23)8-14-26(29)30/h3-7,9-13,15H,8,14,16-17H2,1-2H3,(H,29,30)/b28-25+
InChIKeyZCXVONCGCRXWSD-AZPGRJICSA-N
MW467.49 g/mol
LogP4.86
Rot. Bonds12

About 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid

3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 56640207) has the molecular formula C26H26FNO6 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID56640207
Molecular FormulaC26H26FNO6
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H26FNO6/c1-31-21-11-6-20(7-12-21)25(28-32-2)17-34-22-9-3-18(4-10-22)16-33-23-13-5-19(24(27)15-23)8-14-26(29)30/h3-7,9-13,15H,8,14,16-17H2,1-2H3,(H,29,30)/b28-25+
InChIKeyZCXVONCGCRXWSD-AZPGRJICSA-N
XLogP4.86
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid (CID 56640207) is 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid is CO/N=C(\COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1)c1ccc(OC)cc1.
What is the InChIKey of 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is ZCXVONCGCRXWSD-AZPGRJICSA-N. The full InChI is InChI=1S/C26H26FNO6/c1-31-21-11-6-20(7-12-21)25(28-32-2)17-34-22-9-3-18(4-10-22)16-33-23-13-5-19(24(27)15-23)8-14-26(29)30/h3-7,9-13,15H,8,14,16-17H2,1-2H3,(H,29,30)/b28-25+.
What are the key properties of 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid?
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 467.49 g/mol, XLogP of 4.86, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 56640207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).