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

C16H13ClO4 — CID 46191172

IUPAC[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1Cl
InChIInChI=1S/C16H13ClO4/c1-10(18)21-16-5-4-11(8-15(16)17)2-3-12-6-13(19)9-14(20)7-12/h2-9,19-20H,1H3/b3-2+
InChIKeyJEAWXZWASUTKSL-NSCUHMNNSA-N
MW304.73 g/mol
LogP3.85
Rot. Bonds3

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

[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate (PubChem CID 46191172) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is [2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate
PubChem CID46191172
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1Cl
InChIInChI=1S/C16H13ClO4/c1-10(18)21-16-5-4-11(8-15(16)17)2-3-12-6-13(19)9-14(20)7-12/h2-9,19-20H,1H3/b3-2+
InChIKeyJEAWXZWASUTKSL-NSCUHMNNSA-N
XLogP3.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenyl] acetate
CID 122603285
[2-chloro-4-[2-(3,5-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 68612439
[2-chloro-4-[2-(methoxycarbonylamino)ethenyl]phenyl] acetate
CID 54197751
[2-acetyloxy-4-[2-(4-hydroxy-6-oxopyran-2-yl)ethenyl]phenyl] acetate
CID 162879298
[4-[(E)-2-(3-hydroxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 126551286
[4-(aminomethyl)-2-chlorophenyl] acetate
CID 174881739
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
(2-chloro-4-nitrophenyl) acetate
CID 14345185
ethyl acetate;5-[2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CID 175502826
[4-[(1S)-1-acetyloxyprop-2-enyl]-2-chlorophenyl] acetate
CID 46884765
4-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2,6-dimethylphenol
CID 71463708
(2-acetyloxy-4-ethenylphenyl) acetate
CID 11401740

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate?
The IUPAC name of [2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate (CID 46191172) is [2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate.
What is the SMILES notation for [2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate?
The canonical SMILES for [2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1Cl.
What is the InChIKey of [2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate?
The InChIKey is JEAWXZWASUTKSL-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-10(18)21-16-5-4-11(8-15(16)17)2-3-12-6-13(19)9-14(20)7-12/h2-9,19-20H,1H3/b3-2+.
What are the key properties of [2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate?
[2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate has a molecular weight of 304.73 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] acetate is sourced from PubChem (CID 46191172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).