1-phenylmethoxyethyl benzoate

C16H16O3 — CID 147024135

IUPAC1-phenylmethoxyethyl benzoate
SMILESCC(OCc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C16H16O3/c1-13(18-12-14-8-4-2-5-9-14)19-16(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKeyAWHOFSLBMXXSGP-UHFFFAOYSA-N
MW256.30 g/mol
LogP3.41
Rot. Bonds5

About 1-phenylmethoxyethyl benzoate

1-phenylmethoxyethyl benzoate (PubChem CID 147024135) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 1-phenylmethoxyethyl benzoate.

Molecular Properties

Compound Name1-phenylmethoxyethyl benzoate
PubChem CID147024135
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name1-phenylmethoxyethyl benzoate
SMILESCC(OCc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C16H16O3/c1-13(18-12-14-8-4-2-5-9-14)19-16(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3
InChIKeyAWHOFSLBMXXSGP-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-phenylmethoxyethyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-phenylmethoxyethyl] acetate
CID 10965388
1-benzoyloxyethyl 4-hydroxybenzoate
CID 22257585
[(2R)-1-oxo-1-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxypropan-2-yl] benzoate
CID 125121015
1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
benzyl benzoate
CID 2345
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8877793
[(2R,3S)-3-benzoyloxy-3-phenyl-2-phenylmethoxypropyl] benzoate
CID 14638453
(2-ethoxy-2-phenylmethoxyethyl) benzoate
CID 67036825
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate
CID 178179096
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxyethyl benzoate?
The IUPAC name of 1-phenylmethoxyethyl benzoate (CID 147024135) is 1-phenylmethoxyethyl benzoate.
What is the SMILES notation for 1-phenylmethoxyethyl benzoate?
The canonical SMILES for 1-phenylmethoxyethyl benzoate is CC(OCc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of 1-phenylmethoxyethyl benzoate?
The InChIKey is AWHOFSLBMXXSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-13(18-12-14-8-4-2-5-9-14)19-16(17)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3.
What are the key properties of 1-phenylmethoxyethyl benzoate?
1-phenylmethoxyethyl benzoate has a molecular weight of 256.30 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxyethyl benzoate is sourced from PubChem (CID 147024135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).