[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate

C17H16O3 — CID 126551286

IUPAC[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2cc(C)cc(O)c2)cc1
InChIInChI=1S/C17H16O3/c1-12-9-15(11-16(19)10-12)4-3-14-5-7-17(8-6-14)20-13(2)18/h3-11,19H,1-2H3/b4-3+
InChIKeyYKPKVJLMLVBAPI-ONEGZZNKSA-N
MW268.31 g/mol
LogP3.80
Rot. Bonds3

About [4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate

[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate (PubChem CID 126551286) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is [4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
PubChem CID126551286
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2cc(C)cc(O)c2)cc1
InChIInChI=1S/C17H16O3/c1-12-9-15(11-16(19)10-12)4-3-14-5-7-17(8-6-14)20-13(2)18/h3-11,19H,1-2H3/b4-3+
InChIKeyYKPKVJLMLVBAPI-ONEGZZNKSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methylphenol
CID 21024515
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
3-[(E)-2-(4-aminophenyl)ethenyl]-5-methylphenol
CID 144918045
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate
CID 122603285
ethyl acetate;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 175502826
[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexa-2,4-dienoate
CID 72829602
[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate
CID 46191172
[4-[(E)-2-[3,5-bis(methoxymethoxy)phenyl]ethenyl]phenyl] acetate
CID 6918862
[4-[(E)-2-[3,5-bis[tri(propan-2-yl)silyloxy]phenyl]ethenyl]phenyl] acetate
CID 140771666
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate?
The IUPAC name of [4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate (CID 126551286) is [4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/c2cc(C)cc(O)c2)cc1.
What is the InChIKey of [4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate?
The InChIKey is YKPKVJLMLVBAPI-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H16O3/c1-12-9-15(11-16(19)10-12)4-3-14-5-7-17(8-6-14)20-13(2)18/h3-11,19H,1-2H3/b4-3+.
What are the key properties of [4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate?
[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate has a molecular weight of 268.31 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate is sourced from PubChem (CID 126551286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).