5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol

C28H22O6 — CID 161386076

IUPAC5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol
SMILESC=Cc1ccc2c(c1)C(=O)OC2.C=Cc1ccc2c(c1)C(=O)OC2=O.C=Cc1cccc(O)c1
InChIInChI=1S/C10H6O3.C10H8O2.C8H8O/c1-2-6-3-4-7-8(5-6)10(12)13-9(7)11;1-2-7-3-4-8-6-12-10(11)9(8)5-7;1-2-7-4-3-5-8(9)6-7/h2-5H,1H2;2-5H,1,6H2;2-6,9H,1H2
InChIKeyVSJDEYUGCPNESN-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.68
Rot. Bonds3

About 5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol

5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol (PubChem CID 161386076) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol.

Molecular Properties

Compound Name5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol
PubChem CID161386076
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Name5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol
SMILESC=Cc1ccc2c(c1)C(=O)OC2.C=Cc1ccc2c(c1)C(=O)OC2=O.C=Cc1cccc(O)c1
InChIInChI=1S/C10H6O3.C10H8O2.C8H8O/c1-2-6-3-4-7-8(5-6)10(12)13-9(7)11;1-2-7-3-4-8-6-12-10(11)9(8)5-7;1-2-7-4-3-5-8(9)6-7/h2-5H,1H2;2-5H,1,6H2;2-6,9H,1H2
InChIKeyVSJDEYUGCPNESN-UHFFFAOYSA-N
XLogP5.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-[(3-oxo-1H-2-benzofuran-5-yl)oxy]-2-benzofuran-1,3-dione
CID 137409909
6-(3-hydroxyprop-1-enyl)-3H-2-benzofuran-1-one
CID 169453460
(4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one
CID 10890382
benzene;benzene-1,3-diol;3H-2-benzofuran-1-one
CID 70600713
4-(3-oxo-1H-2-benzofuran-5-yl)but-3-enoic acid
CID 170483721
bis(cyclopenta-1,3-diene);bis(3-ethenylphenol);zirconium(2+)
CID 141004855
5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;5-prop-1-en-2-ylnaphthalene-1,2-diol;5-prop-1-en-2-ylnaphthalene-1,3-diol;5-prop-1-en-2-ylnaphthalene-1,4-diol;1-prop-1-en-2-ylnaphthalen-2-ol;3-prop-1-en-2-ylnaphthalen-1-ol;4-prop-1-en-2-ylnaphthalen-1-ol;4-prop-1-en-2-ylnaphthalen-2-ol;5-prop-1-en-2-ylnaphthalen-1-ol;5-prop-1-en-2-ylnaphthalen-2-ol;6-prop-1-en-2-ylnaphthalen-1-ol;6-prop-1-en-2-ylnaphthalen-2-ol;7-prop-1-en-2-ylnaphthalen-1-ol;7-prop-1-en-2-ylnaphthalen-2-ol;8-prop-1-en-2-ylnaphthalen-1-ol;8-prop-1-en-2-ylnaphthalen-2-ol
CID 158977602
benzyl N-[3-(3-oxo-1H-2-benzofuran-5-yl)prop-2-enyl]carbamate
CID 169471776
2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 171439229
bis(5-hydroxy-2-benzofuran-1,3-dione);methanediol;bis(yttrium)
CID 58823072
3-ethenylphenol;methanol;4-methylphenol
CID 144866816
5-(3-bromoprop-1-enyl)-2-benzofuran-1,3-dione
CID 169476152

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol?
The IUPAC name of 5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol (CID 161386076) is 5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol.
What is the SMILES notation for 5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol?
The canonical SMILES for 5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol is C=Cc1ccc2c(c1)C(=O)OC2.C=Cc1ccc2c(c1)C(=O)OC2=O.C=Cc1cccc(O)c1.
What is the InChIKey of 5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol?
The InChIKey is VSJDEYUGCPNESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3.C10H8O2.C8H8O/c1-2-6-3-4-7-8(5-6)10(12)13-9(7)11;1-2-7-3-4-8-6-12-10(11)9(8)5-7;1-2-7-4-3-5-8(9)6-7/h2-5H,1H2;2-5H,1,6H2;2-6,9H,1H2.
What are the key properties of 5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol?
5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol has a molecular weight of 454.48 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;3-ethenylphenol is sourced from PubChem (CID 161386076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).