[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate

C16H14O5 — CID 122603285

IUPAC[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O
InChIInChI=1S/C16H14O5/c1-10(17)21-16-5-4-11(8-15(16)20)2-3-12-6-13(18)9-14(19)7-12/h2-9,18-20H,1H3/b3-2+
InChIKeyILUBZKFPPCLHPS-NSCUHMNNSA-N
MW286.28 g/mol
LogP2.90
Rot. Bonds3

About [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate

[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate (PubChem CID 122603285) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate
PubChem CID122603285
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O
InChIInChI=1S/C16H14O5/c1-10(17)21-16-5-4-11(8-15(16)20)2-3-12-6-13(18)9-14(19)7-12/h2-9,18-20H,1H3/b3-2+
InChIKeyILUBZKFPPCLHPS-NSCUHMNNSA-N
XLogP2.90
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate
CID 46191172
[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 126551286
[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate
CID 162879298
(4-tert-butyl-2-hydroxyphenyl) acetate
CID 13029116
5-[(E)-2-(4-tert-butyl-3-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 162699386
ethyl acetate;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 175502826
[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 68612439
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;phosphoric acid
CID 25189491
5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzaldehyde
CID 139586286
5-[(E)-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethenyl]benzene-1,3-diol
CID 121295383
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740
[3-(2-acetyloxybenzoyl)oxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-acetyloxybenzoate
CID 118227225

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate?
The IUPAC name of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate (CID 122603285) is [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate.
What is the SMILES notation for [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate?
The canonical SMILES for [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate is CC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O.
What is the InChIKey of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate?
The InChIKey is ILUBZKFPPCLHPS-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H14O5/c1-10(17)21-16-5-4-11(8-15(16)20)2-3-12-6-13(18)9-14(19)7-12/h2-9,18-20H,1H3/b3-2+.
What are the key properties of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate?
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate has a molecular weight of 286.28 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate is sourced from PubChem (CID 122603285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).