bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate

C26H22O4 — CID 71422704

IUPACbis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
SMILESC=Cc1ccc(COC(=O)c2cccc(C(=O)OCc3ccc(C=C)cc3)c2)cc1
InChIInChI=1S/C26H22O4/c1-3-19-8-12-21(13-9-19)17-29-25(27)23-6-5-7-24(16-23)26(28)30-18-22-14-10-20(4-2)11-15-22/h3-16H,1-2,17-18H2
InChIKeyZQBULIOOIJXBAB-UHFFFAOYSA-N
MW398.46 g/mol
LogP5.69
Rot. Bonds8

About bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate

bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate (PubChem CID 71422704) has the molecular formula C26H22O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
PubChem CID71422704
Molecular FormulaC26H22O4
Molecular Weight398.46 g/mol
Exact Mass398.15
IUPAC Namebis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
SMILESC=Cc1ccc(COC(=O)c2cccc(C(=O)OCc3ccc(C=C)cc3)c2)cc1
InChIInChI=1S/C26H22O4/c1-3-19-8-12-21(13-9-19)17-29-25(27)23-6-5-7-24(16-23)26(28)30-18-22-14-10-20(4-2)11-15-22/h3-16H,1-2,17-18H2
InChIKeyZQBULIOOIJXBAB-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis[(4-ethenylphenyl)methyl] 2,5-diacetylbenzene-1,4-dicarboxylate
CID 164789063
methyl 2-ethenyl-4-[(3-ethenylbenzoyl)oxymethyl]benzoate
CID 130411300
(4-ethenylphenyl)methyl 4-(ethylamino)benzoate
CID 89090655
2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid
CID 54141811
3-[(4-ethenylphenyl)methoxy]benzoic acid
CID 168678013
(4-ethenylphenyl)methyl 4-azidobenzoate
CID 138593704
[4-(ethenoxymethyl)phenyl]methyl benzoate
CID 139924856
benzene;bis(prop-2-enyl) benzene-1,3-dicarboxylate
CID 175510564
bis[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl] benzene-1,3-dicarboxylate
CID 68739678
(4-ethenylphenyl)methyl 4-ethoxycarbonyloxybenzoate
CID 122625881
benzyl 3-hydroxybenzoate
CID 11736317
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427

Frequently Asked Questions

What is the IUPAC name of bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate (CID 71422704) is bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate is C=Cc1ccc(COC(=O)c2cccc(C(=O)OCc3ccc(C=C)cc3)c2)cc1.
What is the InChIKey of bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate?
The InChIKey is ZQBULIOOIJXBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O4/c1-3-19-8-12-21(13-9-19)17-29-25(27)23-6-5-7-24(16-23)26(28)30-18-22-14-10-20(4-2)11-15-22/h3-16H,1-2,17-18H2.
What are the key properties of bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate?
bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 71422704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).