[3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate

C19H19NO4 — CID 174319030

IUPAC[3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate
SMILESCCC(C)C(=O)OOc1cccc(OC(C#N)c2ccccc2)c1
InChIInChI=1S/C19H19NO4/c1-3-14(2)19(21)24-23-17-11-7-10-16(12-17)22-18(13-20)15-8-5-4-6-9-15/h4-12,14,18H,3H2,1-2H3
InChIKeyUBBJRBNOACWXEL-UHFFFAOYSA-N
MW325.36 g/mol
LogP4.21
Rot. Bonds7

About [3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate

[3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate (PubChem CID 174319030) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate.

Molecular Properties

Compound Name[3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate
PubChem CID174319030
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate
SMILESCCC(C)C(=O)OOc1cccc(OC(C#N)c2ccccc2)c1
InChIInChI=1S/C19H19NO4/c1-3-14(2)19(21)24-23-17-11-7-10-16(12-17)22-18(13-20)15-8-5-4-6-9-15/h4-12,14,18H,3H2,1-2H3
InChIKeyUBBJRBNOACWXEL-UHFFFAOYSA-N
XLogP4.21
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[3-[cyano(phenyl)methoxy]phenoxy] formate
CID 174311364
(2R)-2-(4-ethoxyphenoxy)-2-phenylacetonitrile
CID 174633884
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
phenyl 3-(2-methylbutanoyloxy)benzoate
CID 59817149
(2R)-2-(4-methoxyphenoxy)-2-phenylacetonitrile
CID 174733563
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
2-[cyano(phenyl)methoxy]-2-phenoxyacetic acid
CID 70080911
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
ethyl 2-(3-cyanophenoxy)-2-phenylacetate
CID 103601165
[cyano-(3-phenoxyphenyl)methyl] 2-(4,4-dichlorobut-3-en-2-yl)-5-methylhexanoate
CID 20568930
(2R)-2-(2-methoxyethoxy)-2-phenylacetonitrile
CID 174633888

Frequently Asked Questions

What is the IUPAC name of [3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate?
The IUPAC name of [3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate (CID 174319030) is [3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate.
What is the SMILES notation for [3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate?
The canonical SMILES for [3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate is CCC(C)C(=O)OOc1cccc(OC(C#N)c2ccccc2)c1.
What is the InChIKey of [3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate?
The InChIKey is UBBJRBNOACWXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-3-14(2)19(21)24-23-17-11-7-10-16(12-17)22-18(13-20)15-8-5-4-6-9-15/h4-12,14,18H,3H2,1-2H3.
What are the key properties of [3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate?
[3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate has a molecular weight of 325.36 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyano(phenyl)methoxy]phenyl] 2-methylbutaneperoxoate is sourced from PubChem (CID 174319030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).