1-phenoxypropan-2-yl benzoate

C16H16O3 — CID 59854364

IUPAC1-phenoxypropan-2-yl benzoate
SMILESCC(COc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C16H16O3/c1-13(12-18-15-10-6-3-7-11-15)19-16(17)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKeyOIMIYRWCZKETDS-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.31
Rot. Bonds5

About 1-phenoxypropan-2-yl benzoate

1-phenoxypropan-2-yl benzoate (PubChem CID 59854364) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-phenoxypropan-2-yl benzoate.

Molecular Properties

Compound Name1-phenoxypropan-2-yl benzoate
PubChem CID59854364
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name1-phenoxypropan-2-yl benzoate
SMILESCC(COc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C16H16O3/c1-13(12-18-15-10-6-3-7-11-15)19-16(17)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3
InChIKeyOIMIYRWCZKETDS-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzoylperoxypropan-2-yl benzoate
CID 175513779
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
[(2S)-pentan-2-yl] benzoate
CID 101019298
1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate
CID 158213707
benzoic acid;1-phenoxypropan-2-ol
CID 70185912
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
1-phenoxypropan-2-yl N-[2-(methylamino)ethyl]carbamate
CID 118910868
1-phenoxypropan-2-yl 2-propoxypropanoate
CID 173394224

Frequently Asked Questions

What is the IUPAC name of 1-phenoxypropan-2-yl benzoate?
The IUPAC name of 1-phenoxypropan-2-yl benzoate (CID 59854364) is 1-phenoxypropan-2-yl benzoate.
What is the SMILES notation for 1-phenoxypropan-2-yl benzoate?
The canonical SMILES for 1-phenoxypropan-2-yl benzoate is CC(COc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of 1-phenoxypropan-2-yl benzoate?
The InChIKey is OIMIYRWCZKETDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-13(12-18-15-10-6-3-7-11-15)19-16(17)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3.
What are the key properties of 1-phenoxypropan-2-yl benzoate?
1-phenoxypropan-2-yl benzoate has a molecular weight of 256.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenoxypropan-2-yl benzoate is sourced from PubChem (CID 59854364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).