3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid

C27H26N2O6 — CID 56640643

IUPAC3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(CCC(=O)O)c(OCC#N)c2)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O6/c1-32-29-25(21-5-3-2-4-6-21)19-35-23-11-7-20(8-12-23)18-34-24-13-9-22(10-14-27(30)31)26(17-24)33-16-15-28/h2-9,11-13,17H,10,14,16,18-19H2,1H3,(H,30,31)/b29-25+
InChIKeyOQICDRCZWNJHHH-XLVZBRSZSA-N
MW474.51 g/mol
LogP4.61
Rot. Bonds13

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

3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 56640643) has the molecular formula C27H26N2O6 and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID56640643
Molecular FormulaC27H26N2O6
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(CCC(=O)O)c(OCC#N)c2)cc1)c1ccccc1
InChIInChI=1S/C27H26N2O6/c1-32-29-25(21-5-3-2-4-6-21)19-35-23-11-7-20(8-12-23)18-34-24-13-9-22(10-14-27(30)31)26(17-24)33-16-15-28/h2-9,11-13,17H,10,14,16,18-19H2,1H3,(H,30,31)/b29-25+
InChIKeyOQICDRCZWNJHHH-XLVZBRSZSA-N
XLogP4.61
TPSA110.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

3-[2-cyano-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640209
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123239320
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
CID 86695752
3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
CID 87111511
2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56639925
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid
CID 56639921

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid (CID 56640643) is 3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid is CO/N=C(\COc1ccc(COc2ccc(CCC(=O)O)c(OCC#N)c2)cc1)c1ccccc1.
What is the InChIKey of 3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is OQICDRCZWNJHHH-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H26N2O6/c1-32-29-25(21-5-3-2-4-6-21)19-35-23-11-7-20(8-12-23)18-34-24-13-9-22(10-14-27(30)31)26(17-24)33-16-15-28/h2-9,11-13,17H,10,14,16,18-19H2,1H3,(H,30,31)/b29-25+.
What are the key properties of 3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 474.51 g/mol, XLogP of 4.61, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 56640643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).