methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate

C24H20O4 — CID 68977211

IUPACmethyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2ccc(C=Cc3ccc(O)c(O)c3)cc2)cc1
InChIInChI=1S/C24H20O4/c1-28-24(27)21-13-10-19(11-14-21)7-6-17-2-4-18(5-3-17)8-9-20-12-15-22(25)23(26)16-20/h2-16,25-26H,1H3
InChIKeyRJYGFWVUVAZIDE-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.23
Rot. Bonds5

About methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate

methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate (PubChem CID 68977211) has the molecular formula C24H20O4 and a molecular weight of 372.42 g/mol. Its IUPAC name is methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
PubChem CID68977211
Molecular FormulaC24H20O4
Molecular Weight372.42 g/mol
Exact Mass372.14
IUPAC Namemethyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(C=Cc2ccc(C=Cc3ccc(O)c(O)c3)cc2)cc1
InChIInChI=1S/C24H20O4/c1-28-24(27)21-13-10-19(11-14-21)7-6-17-2-4-18(5-3-17)8-9-20-12-15-22(25)23(26)16-20/h2-16,25-26H,1H3
InChIKeyRJYGFWVUVAZIDE-UHFFFAOYSA-N
XLogP5.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate with MolForge

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Related Compounds

dimethyl 4-[2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,2-dicarboxylate
CID 68979192
methyl 4-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]benzoate
CID 5468975
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
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-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate
CID 163551722
methyl 4-[(Z)-2-(3-trimethylsilylphenyl)ethenyl]benzoate
CID 124635200
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
CID 82040602
methyl 4-[(Z)-3-methylbut-1-enyl]benzoate
CID 11321666
methyl 2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,6-dimethoxybenzoate
CID 141364395

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate (CID 68977211) is methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate is COC(=O)c1ccc(C=Cc2ccc(C=Cc3ccc(O)c(O)c3)cc2)cc1.
What is the InChIKey of methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate?
The InChIKey is RJYGFWVUVAZIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O4/c1-28-24(27)21-13-10-19(11-14-21)7-6-17-2-4-18(5-3-17)8-9-20-12-15-22(25)23(26)16-20/h2-16,25-26H,1H3.
What are the key properties of methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate?
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate has a molecular weight of 372.42 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 68977211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).