(1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate

C17H15NO3 — CID 132966637

IUPAC(1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate
SMILESCC(OC(=O)c1ccccc1)(c1ccccc1)C(O)C#N
InChIInChI=1S/C17H15NO3/c1-17(15(19)12-18,14-10-6-3-7-11-14)21-16(20)13-8-4-2-5-9-13/h2-11,15,19H,1H3
InChIKeyOVHPQEWIIGGTMA-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.64
Rot. Bonds4

About (1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate

(1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate (PubChem CID 132966637) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate.

Molecular Properties

Compound Name(1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate
PubChem CID132966637
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate
SMILESCC(OC(=O)c1ccccc1)(c1ccccc1)C(O)C#N
InChIInChI=1S/C17H15NO3/c1-17(15(19)12-18,14-10-6-3-7-11-14)21-16(20)13-8-4-2-5-9-13/h2-11,15,19H,1H3
InChIKeyOVHPQEWIIGGTMA-UHFFFAOYSA-N
XLogP2.64
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-oxo-2-phenylbutan-2-yl) benzoate
CID 102265108
CID 162139404
CID 162139404
(3,4-dibenzoyloxy-3-methylpentan-2-yl) benzoate
CID 21302045
2-methylpentan-2-yl benzoate;hydrate
CID 162320835
1-cyanoprop-2-enyl benzoate
CID 13229624
tert-butyl 2-[cyano(hydroxy)methyl]benzoate
CID 123135721
2-cyano-3,3-diphenylbutanoic acid
CID 19781187
[chloro(cyano)methyl] benzoate
CID 152540705
[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500
(2-cyano-2-hydroxy-1-phenylethyl) benzoate
CID 135043818
benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
CID 18407465
(2R,3R,4R,5R)-2,5-dimethoxy-2,5-diphenylhexane-3,4-diol
CID 101412286

Frequently Asked Questions

What is the IUPAC name of (1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate?
The IUPAC name of (1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate (CID 132966637) is (1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate.
What is the SMILES notation for (1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate?
The canonical SMILES for (1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate is CC(OC(=O)c1ccccc1)(c1ccccc1)C(O)C#N.
What is the InChIKey of (1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate?
The InChIKey is OVHPQEWIIGGTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-17(15(19)12-18,14-10-6-3-7-11-14)21-16(20)13-8-4-2-5-9-13/h2-11,15,19H,1H3.
What are the key properties of (1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate?
(1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate has a molecular weight of 281.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-1-hydroxy-2-phenylpropan-2-yl) benzoate is sourced from PubChem (CID 132966637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).