(2-cyano-2-hydroxy-1-phenylethyl) benzoate

C16H13NO3 — CID 135043818

IUPAC(2-cyano-2-hydroxy-1-phenylethyl) benzoate
SMILESN#CC(O)C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO3/c17-11-14(18)15(12-7-3-1-4-8-12)20-16(19)13-9-5-2-6-10-13/h1-10,14-15,18H
InChIKeyFDHDMVXFOGIFDR-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.47
Rot. Bonds4

About (2-cyano-2-hydroxy-1-phenylethyl) benzoate

(2-cyano-2-hydroxy-1-phenylethyl) benzoate (PubChem CID 135043818) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2-cyano-2-hydroxy-1-phenylethyl) benzoate.

Molecular Properties

Compound Name(2-cyano-2-hydroxy-1-phenylethyl) benzoate
PubChem CID135043818
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name(2-cyano-2-hydroxy-1-phenylethyl) benzoate
SMILESN#CC(O)C(OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H13NO3/c17-11-14(18)15(12-7-3-1-4-8-12)20-16(19)13-9-5-2-6-10-13/h1-10,14-15,18H
InChIKeyFDHDMVXFOGIFDR-UHFFFAOYSA-N
XLogP2.47
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.47
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

[(R)-cyano(phenyl)methyl] benzoate
CID 12617356
(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
1-cyanoprop-2-enyl benzoate
CID 13229624
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
[hydroxy(phenyl)methyl] benzoate
CID 22715526
[chloro(cyano)methyl] benzoate
CID 152540705
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate
CID 102481270
[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate
CID 102467284
[(1R,2R)-2-chloro-3-methoxy-3-oxo-1-phenylpropyl] benzoate
CID 100965071
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of (2-cyano-2-hydroxy-1-phenylethyl) benzoate?
The IUPAC name of (2-cyano-2-hydroxy-1-phenylethyl) benzoate (CID 135043818) is (2-cyano-2-hydroxy-1-phenylethyl) benzoate.
What is the SMILES notation for (2-cyano-2-hydroxy-1-phenylethyl) benzoate?
The canonical SMILES for (2-cyano-2-hydroxy-1-phenylethyl) benzoate is N#CC(O)C(OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (2-cyano-2-hydroxy-1-phenylethyl) benzoate?
The InChIKey is FDHDMVXFOGIFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c17-11-14(18)15(12-7-3-1-4-8-12)20-16(19)13-9-5-2-6-10-13/h1-10,14-15,18H.
What are the key properties of (2-cyano-2-hydroxy-1-phenylethyl) benzoate?
(2-cyano-2-hydroxy-1-phenylethyl) benzoate has a molecular weight of 267.28 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-2-hydroxy-1-phenylethyl) benzoate is sourced from PubChem (CID 135043818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).