3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid

C26H23FN2O5 — CID 56640206

IUPAC3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C26H23FN2O5/c1-32-29-25(21-6-2-18(15-28)3-7-21)17-34-22-10-4-19(5-11-22)16-33-23-12-8-20(24(27)14-23)9-13-26(30)31/h2-8,10-12,14H,9,13,16-17H2,1H3,(H,30,31)/b29-25+
InChIKeyQLJDEERQDGWZAT-XLVZBRSZSA-N
MW462.48 g/mol
LogP4.72
Rot. Bonds11

About 3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 56640206) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID56640206
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Name3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C26H23FN2O5/c1-32-29-25(21-6-2-18(15-28)3-7-21)17-34-22-10-4-19(5-11-22)16-33-23-12-8-20(24(27)14-23)9-13-26(30)31/h2-8,10-12,14H,9,13,16-17H2,1H3,(H,30,31)/b29-25+
InChIKeyQLJDEERQDGWZAT-XLVZBRSZSA-N
XLogP4.72
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.72
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-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 56640206) is 3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid is CO/N=C(\COc1ccc(COc2ccc(CCC(=O)O)c(F)c2)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is QLJDEERQDGWZAT-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-32-29-25(21-6-2-18(15-28)3-7-21)17-34-22-10-4-19(5-11-22)16-33-23-12-8-20(24(27)14-23)9-13-26(30)31/h2-8,10-12,14H,9,13,16-17H2,1H3,(H,30,31)/b29-25+.
What are the key properties of 3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 462.48 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(2Z)-2-(4-cyanophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 56640206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).