2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate

C20H16O6 — CID 171439229

IUPAC2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESC=Cc1ccc(COCCOC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C20H16O6/c1-2-13-3-5-14(6-4-13)12-24-9-10-25-18(21)15-7-8-16-17(11-15)20(23)26-19(16)22/h2-8,11H,1,9-10,12H2
InChIKeyVBDPZKJUBUIMOZ-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.01
Rot. Bonds7

About 2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate

2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 171439229) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID171439229
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESC=Cc1ccc(COCCOC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C20H16O6/c1-2-13-3-5-14(6-4-13)12-24-9-10-25-18(21)15-7-8-16-17(11-15)20(23)26-19(16)22/h2-8,11H,1,9-10,12H2
InChIKeyVBDPZKJUBUIMOZ-UHFFFAOYSA-N
XLogP3.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of 2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate (CID 171439229) is 2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for 2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for 2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate is C=Cc1ccc(COCCOC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is VBDPZKJUBUIMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-2-13-3-5-14(6-4-13)12-24-9-10-25-18(21)15-7-8-16-17(11-15)20(23)26-19(16)22/h2-8,11H,1,9-10,12H2.
What are the key properties of 2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate?
2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methoxy]ethyl 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 171439229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).