2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid

C16H13NO4 — CID 70080911

IUPAC2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid
SMILESN#CC(OC(Oc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C16H13NO4/c17-11-14(12-7-3-1-4-8-12)21-16(15(18)19)20-13-9-5-2-6-10-13/h1-10,14,16H,(H,18,19)
InChIKeySYKXWLWAXXTADF-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.76
Rot. Bonds6

About 2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid

2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid (PubChem CID 70080911) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid.

Molecular Properties

Compound Name2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid
PubChem CID70080911
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid
SMILESN#CC(OC(Oc1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C16H13NO4/c17-11-14(12-7-3-1-4-8-12)21-16(15(18)19)20-13-9-5-2-6-10-13/h1-10,14,16H,(H,18,19)
InChIKeySYKXWLWAXXTADF-UHFFFAOYSA-N
XLogP2.76
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(phenyl)methoxy]-2-phenylacetonitrile
CID 70797697
2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile
CID 85303765
[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
(2R)-2-(4-methoxyphenoxy)-2-phenylacetonitrile
CID 174733563
(2R)-2-(4-ethoxyphenoxy)-2-phenylacetonitrile
CID 174633884
2-(4-methylphenoxy)-2-phenoxyacetic acid
CID 151278222
[3-[cyano(phenyl)methoxy]phenoxy] formate
CID 174311364
[cyano(phenyl)methoxy]methanedithioic acid
CID 87730336
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
[cyano(phenyl)methyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90903060
[3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate
CID 174319030
2-chloro-2-phenoxyacetonitrile
CID 53400486

Frequently Asked Questions

What is the IUPAC name of 2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid?
The IUPAC name of 2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid (CID 70080911) is 2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid.
What is the SMILES notation for 2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid?
The canonical SMILES for 2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid is N#CC(OC(Oc1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid?
The InChIKey is SYKXWLWAXXTADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c17-11-14(12-7-3-1-4-8-12)21-16(15(18)19)20-13-9-5-2-6-10-13/h1-10,14,16H,(H,18,19).
What are the key properties of 2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid?
2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid has a molecular weight of 283.28 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid is sourced from PubChem (CID 70080911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).