methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate

C16H14O4 — CID 5468975

IUPACmethyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc(O)ccc2O)cc1
InChIInChI=1S/C16H14O4/c1-20-16(19)12-5-2-11(3-6-12)4-7-13-10-14(17)8-9-15(13)18/h2-10,17-18H,1H3/b7-4+
InChIKeyLGDMRZNFTVQINZ-QPJJXVBHSA-N
MW270.28 g/mol
LogP3.05
Rot. Bonds3

About methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate

methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate (PubChem CID 5468975) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
PubChem CID5468975
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Namemethyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cc(O)ccc2O)cc1
InChIInChI=1S/C16H14O4/c1-20-16(19)12-5-2-11(3-6-12)4-7-13-10-14(17)8-9-15(13)18/h2-10,17-18H,1H3/b7-4+
InChIKeyLGDMRZNFTVQINZ-QPJJXVBHSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
methyl 4-[(E)-2-[4,5-bis[(E)-2-(4-acetylphenyl)ethenyl]-2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 135273845
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
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2-(2-phenylethenyl)benzene-1,4-diol
CID 54196246
5-[2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid
CID 1347
CID 159177716
CID 159177716
O-[[4-[2-(2,5-dihydroxyphenyl)ethenyl]phenyl]methyl] ethanethioate
CID 91216363
methyl 4-[(2,4-dihydroxyphenyl)methylideneamino]benzoate
CID 623233
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-but-1-enylbenzoate
CID 69135322

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate (CID 5468975) is methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2cc(O)ccc2O)cc1.
What is the InChIKey of methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate?
The InChIKey is LGDMRZNFTVQINZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H14O4/c1-20-16(19)12-5-2-11(3-6-12)4-7-13-10-14(17)8-9-15(13)18/h2-10,17-18H,1H3/b7-4+.
What are the key properties of methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate?
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate has a molecular weight of 270.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate is sourced from PubChem (CID 5468975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).