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

C20H22O4 — CID 46230273

IUPAC[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C20H22O4/c1-2-3-4-5-20(23)24-19-10-8-15(9-11-19)6-7-16-12-17(21)14-18(22)13-16/h6-14,21-22H,2-5H2,1H3/b7-6+
InChIKeyQOUQAEHRDIQTFC-VOTSOKGWSA-N
MW326.39 g/mol
LogP4.75
Rot. Bonds7

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

[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate (PubChem CID 46230273) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate.

Molecular Properties

Compound Name[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate
PubChem CID46230273
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIInChI=1S/C20H22O4/c1-2-3-4-5-20(23)24-19-10-8-15(9-11-19)6-7-16-12-17(21)14-18(22)13-16/h6-14,21-22H,2-5H2,1H3/b7-6+
InChIKeyQOUQAEHRDIQTFC-VOTSOKGWSA-N
XLogP4.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate?
The IUPAC name of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate (CID 46230273) is [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate.
What is the SMILES notation for [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate?
The canonical SMILES for [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate is CCCCCC(=O)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.
What is the InChIKey of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate?
The InChIKey is QOUQAEHRDIQTFC-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H22O4/c1-2-3-4-5-20(23)24-19-10-8-15(9-11-19)6-7-16-12-17(21)14-18(22)13-16/h6-14,21-22H,2-5H2,1H3/b7-6+.
What are the key properties of [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate?
[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate has a molecular weight of 326.39 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] hexanoate is sourced from PubChem (CID 46230273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).