2-phenoxyethyl 4-(cyanomethyl)benzoate

C17H15NO3 — CID 82179689

IUPAC2-phenoxyethyl 4-(cyanomethyl)benzoate
SMILESN#CCc1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C17H15NO3/c18-11-10-14-6-8-15(9-7-14)17(19)21-13-12-20-16-4-2-1-3-5-16/h1-9H,10,12-13H2
InChIKeyUUGGZYMFESRAQF-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.99
Rot. Bonds6

About 2-phenoxyethyl 4-(cyanomethyl)benzoate

2-phenoxyethyl 4-(cyanomethyl)benzoate (PubChem CID 82179689) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-phenoxyethyl 4-(cyanomethyl)benzoate.

Molecular Properties

Compound Name2-phenoxyethyl 4-(cyanomethyl)benzoate
PubChem CID82179689
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name2-phenoxyethyl 4-(cyanomethyl)benzoate
SMILESN#CCc1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C17H15NO3/c18-11-10-14-6-8-15(9-7-14)17(19)21-13-12-20-16-4-2-1-3-5-16/h1-9H,10,12-13H2
InChIKeyUUGGZYMFESRAQF-UHFFFAOYSA-N
XLogP2.99
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylbutyl 4-(cyanomethyl)benzoate
CID 82179684
2-phenoxyethyl 2-benzoyloxybenzoate
CID 17138536
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
1-O-(2-anilinoethyl) 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 163743019
2-phenoxyethyl 4-propan-2-yloxybenzoate
CID 23011936
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
3-[4-(cyanomethyl)phenoxy]propanoic acid
CID 16772282
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7628986
2-(4-benzoylphenyl)acetonitrile
CID 12827846
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
2-phenoxyethyl 2-(4-chlorobenzoyl)oxybenzoate
CID 17138527

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-(cyanomethyl)benzoate?
The IUPAC name of 2-phenoxyethyl 4-(cyanomethyl)benzoate (CID 82179689) is 2-phenoxyethyl 4-(cyanomethyl)benzoate.
What is the SMILES notation for 2-phenoxyethyl 4-(cyanomethyl)benzoate?
The canonical SMILES for 2-phenoxyethyl 4-(cyanomethyl)benzoate is N#CCc1ccc(C(=O)OCCOc2ccccc2)cc1.
What is the InChIKey of 2-phenoxyethyl 4-(cyanomethyl)benzoate?
The InChIKey is UUGGZYMFESRAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c18-11-10-14-6-8-15(9-7-14)17(19)21-13-12-20-16-4-2-1-3-5-16/h1-9H,10,12-13H2.
What are the key properties of 2-phenoxyethyl 4-(cyanomethyl)benzoate?
2-phenoxyethyl 4-(cyanomethyl)benzoate has a molecular weight of 281.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-(cyanomethyl)benzoate is sourced from PubChem (CID 82179689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).