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

C26H23FN2O5 — CID 56640073

IUPAC3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)c(F)c1)c1ccccc1
InChIInChI=1S/C26H23FN2O5/c1-32-29-25(19-5-3-2-4-6-19)17-34-23-12-9-20(24(27)14-23)16-33-22-10-7-18(8-11-22)21(15-28)13-26(30)31/h2-12,14,21H,13,16-17H2,1H3,(H,30,31)/b29-25+
InChIKeySLYHOQYPKTTYLP-XLVZBRSZSA-N
MW462.48 g/mol
LogP4.92
Rot. Bonds11

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

3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 56640073) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
PubChem CID56640073
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Name3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
SMILESCO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)c(F)c1)c1ccccc1
InChIInChI=1S/C26H23FN2O5/c1-32-29-25(19-5-3-2-4-6-19)17-34-23-12-9-20(24(27)14-23)16-33-22-10-7-18(8-11-22)21(15-28)13-26(30)31/h2-12,14,21H,13,16-17H2,1H3,(H,30,31)/b29-25+
InChIKeySLYHOQYPKTTYLP-XLVZBRSZSA-N
XLogP4.92
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 ≤ 54.92
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-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid (CID 56640073) is 3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid is CO/N=C(\COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)c(F)c1)c1ccccc1.
What is the InChIKey of 3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is SLYHOQYPKTTYLP-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-32-29-25(19-5-3-2-4-6-19)17-34-23-12-9-20(24(27)14-23)16-33-22-10-7-18(8-11-22)21(15-28)13-26(30)31/h2-12,14,21H,13,16-17H2,1H3,(H,30,31)/b29-25+.
What are the key properties of 3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid?
3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 462.48 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-[4-[[2-fluoro-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 56640073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).