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

C26H24N2O5 — CID 56639925

IUPAC2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(\COc1cccc(COc2ccc(CC(C#N)C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C26H24N2O5/c1-31-28-25(21-7-3-2-4-8-21)18-33-24-9-5-6-20(15-24)17-32-23-12-10-19(11-13-23)14-22(16-27)26(29)30/h2-13,15,22H,14,17-18H2,1H3,(H,29,30)/b28-25+
InChIKeyXFMUKBBCIVSLLF-AZPGRJICSA-N
MW444.49 g/mol
LogP4.46
Rot. Bonds11

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

2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 56639925) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID56639925
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(\COc1cccc(COc2ccc(CC(C#N)C(=O)O)cc2)c1)c1ccccc1
InChIInChI=1S/C26H24N2O5/c1-31-28-25(21-7-3-2-4-8-21)18-33-24-9-5-6-20(15-24)17-32-23-12-10-19(11-13-23)14-22(16-27)26(29)30/h2-13,15,22H,14,17-18H2,1H3,(H,29,30)/b28-25+
InChIKeyXFMUKBBCIVSLLF-AZPGRJICSA-N
XLogP4.46
TPSA101.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.46
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'}

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

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Related Compounds

(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
3-cyano-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
CID 87111511
3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]-2-methylphenyl]propanoic acid
CID 86695752
3-[2-cyano-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640209
sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640355
3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640643
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
methyl 2-cyano-3-[4-[(3-hydroxyphenyl)methoxy]phenyl]propanoate
CID 66685231
methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123349543
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid (CID 56639925) is 2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid is CO/N=C(\COc1cccc(COc2ccc(CC(C#N)C(=O)O)cc2)c1)c1ccccc1.
What is the InChIKey of 2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is XFMUKBBCIVSLLF-AZPGRJICSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-31-28-25(21-7-3-2-4-8-21)18-33-24-9-5-6-20(15-24)17-32-23-12-10-19(11-13-23)14-22(16-27)26(29)30/h2-13,15,22H,14,17-18H2,1H3,(H,29,30)/b28-25+.
What are the key properties of 2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 444.49 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 56639925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).