[4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate

C16H16O4 — CID 67748642

IUPAC[4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)(CO)c2ccccc2)cc1
InChIInChI=1S/C16H16O4/c1-12(18)20-15-9-7-14(8-10-15)16(19,11-17)13-5-3-2-4-6-13/h2-10,17,19H,11H2,1H3
InChIKeyQIJGIERKTIQQGK-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.84
Rot. Bonds4

About [4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate

[4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate (PubChem CID 67748642) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is [4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate
PubChem CID67748642
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name[4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)(CO)c2ccccc2)cc1
InChIInChI=1S/C16H16O4/c1-12(18)20-15-9-7-14(8-10-15)16(19,11-17)13-5-3-2-4-6-13/h2-10,17,19H,11H2,1H3
InChIKeyQIJGIERKTIQQGK-UHFFFAOYSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;ethanol;mercury;phenyl acetate
CID 70517650
phenyl acetate;propan-1-ol
CID 70298210
[4-[1-(4-methylphenyl)-1-phenylethyl]phenyl] acetate
CID 59408587
methane;[4-[1-(4-methoxyphenyl)-1-phenylethyl]phenyl] acetate
CID 157158688
phenyl acetate;hydroiodide
CID 172788123
(1S)-1-(4-hydroxyphenyl)-1-phenylethane-1,2-diol
CID 174399635
sodium;hydride;phenyl acetate
CID 159991718
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
lithium;hydride;phenyl acetate
CID 173276859
[4-[2-(4-acetyloxyphenyl)propan-2-yl]phenyl] benzoate
CID 22959507
diphenyl carbonate;phenyl acetate
CID 90936233
phenoxybenzene;phenyl acetate
CID 159251324

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate?
The IUPAC name of [4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate (CID 67748642) is [4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate.
What is the SMILES notation for [4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate?
The canonical SMILES for [4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate is CC(=O)Oc1ccc(C(O)(CO)c2ccccc2)cc1.
What is the InChIKey of [4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate?
The InChIKey is QIJGIERKTIQQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-12(18)20-15-9-7-14(8-10-15)16(19,11-17)13-5-3-2-4-6-13/h2-10,17,19H,11H2,1H3.
What are the key properties of [4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate?
[4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate has a molecular weight of 272.30 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dihydroxy-1-phenylethyl)phenyl] acetate is sourced from PubChem (CID 67748642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).