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

C26H22FN2NaO5 — CID 56640351

IUPACsodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)[O-])cc2)cc1F)c1ccccc1.[Na+]
InChIInChI=1S/C26H23FN2O5.Na/c1-32-29-24(20-5-3-2-4-6-20)17-34-25-12-7-18(13-23(25)27)16-33-22-10-8-19(9-11-22)21(15-28)14-26(30)31;/h2-13,21H,14,16-17H2,1H3,(H,30,31);/q;+1/p-1/b29-24+;
InChIKeyDYDYDLSAEYGISP-DHRMVMEWSA-M
MW484.46 g/mol
LogP0.59
Rot. Bonds11

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

sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate (PubChem CID 56640351) has the molecular formula C26H22FN2NaO5 and a molecular weight of 484.46 g/mol. Its IUPAC name is sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
PubChem CID56640351
Molecular FormulaC26H22FN2NaO5
Molecular Weight484.46 g/mol
Exact Mass484.14
IUPAC Namesodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)[O-])cc2)cc1F)c1ccccc1.[Na+]
InChIInChI=1S/C26H23FN2O5.Na/c1-32-29-24(20-5-3-2-4-6-20)17-34-25-12-7-18(13-23(25)27)16-33-22-10-8-19(9-11-22)21(15-28)14-26(30)31;/h2-13,21H,14,16-17H2,1H3,(H,30,31);/q;+1/p-1/b29-24+;
InChIKeyDYDYDLSAEYGISP-DHRMVMEWSA-M
XLogP0.59
TPSA103.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 50.59
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'}

Analyze sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123349543
sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640355
3-cyano-3-[4-[[4-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640072
3-cyano-3-[4-[[3-fluoro-4-[2-(methylamino)-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 155302408
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-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379
2-cyano-3-[4-[[3-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56639925
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-phenylmethanone
CID 7717780

Frequently Asked Questions

What is the IUPAC name of sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate (CID 56640351) is sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate is CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)[O-])cc2)cc1F)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The InChIKey is DYDYDLSAEYGISP-DHRMVMEWSA-M. The full InChI is InChI=1S/C26H23FN2O5.Na/c1-32-29-24(20-5-3-2-4-6-20)17-34-25-12-7-18(13-23(25)27)16-33-22-10-8-19(9-11-22)21(15-28)14-26(30)31;/h2-13,21H,14,16-17H2,1H3,(H,30,31);/q;+1/p-1/b29-24+;.
What are the key properties of sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
sodium 3-cyano-3-[4-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate has a molecular weight of 484.46 g/mol, XLogP of 0.59, 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-[[3-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 56640351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).