sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate

C26H23N2NaO5 — CID 56640355

IUPACsodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(/COc1ccc(COc2ccc(C(C#N)CC(=O)[O-])cc2)cc1)c1ccccc1.[Na+]
InChIInChI=1S/C26H24N2O5.Na/c1-31-28-25(21-5-3-2-4-6-21)18-33-23-11-7-19(8-12-23)17-32-24-13-9-20(10-14-24)22(16-27)15-26(29)30;/h2-14,22H,15,17-18H2,1H3,(H,29,30);/q;+1/p-1/b28-25-;
InChIKeyZRSRGPQLANNCTJ-WLNXZIBISA-M
MW466.47 g/mol
LogP0.45
Rot. Bonds11

About sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate

sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate (PubChem CID 56640355) has the molecular formula C26H23N2NaO5 and a molecular weight of 466.47 g/mol. Its IUPAC name is sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
PubChem CID56640355
Molecular FormulaC26H23N2NaO5
Molecular Weight466.47 g/mol
Exact Mass466.15
IUPAC Namesodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(/COc1ccc(COc2ccc(C(C#N)CC(=O)[O-])cc2)cc1)c1ccccc1.[Na+]
InChIInChI=1S/C26H24N2O5.Na/c1-31-28-25(21-5-3-2-4-6-21)18-33-23-11-7-19(8-12-23)17-32-24-13-9-20(10-14-24)22(16-27)15-26(29)30;/h2-14,22H,15,17-18H2,1H3,(H,29,30);/q;+1/p-1/b28-25-;
InChIKeyZRSRGPQLANNCTJ-WLNXZIBISA-M
XLogP0.45
TPSA103.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 50.45
H-Bond Donors ≤ 50
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'}

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Related Compounds

sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640351
3-cyano-3-[4-[[4-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640072
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123349543
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
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123869827
2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56639925
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725

Frequently Asked Questions

What is the IUPAC name of sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate (CID 56640355) is sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate is CO/N=C(/COc1ccc(COc2ccc(C(C#N)CC(=O)[O-])cc2)cc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The InChIKey is ZRSRGPQLANNCTJ-WLNXZIBISA-M. The full InChI is InChI=1S/C26H24N2O5.Na/c1-31-28-25(21-5-3-2-4-6-21)18-33-23-11-7-19(8-12-23)17-32-24-13-9-20(10-14-24)22(16-27)15-26(29)30;/h2-14,22H,15,17-18H2,1H3,(H,29,30);/q;+1/p-1/b28-25-;.
What are the key properties of sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate has a molecular weight of 466.47 g/mol, XLogP of 0.45, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 56640355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).