benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate

C17H14O3 — CID 56642723

IUPACbenzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate
SMILESO=C(/C=C1\Cc2ccccc2O1)OCc1ccccc1
InChIInChI=1S/C17H14O3/c18-17(19-12-13-6-2-1-3-7-13)11-15-10-14-8-4-5-9-16(14)20-15/h1-9,11H,10,12H2/b15-11+
InChIKeyHPPCENYGWVJUHY-RVDMUPIBSA-N
MW266.30 g/mol
LogP3.25
Rot. Bonds3

About benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate

benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate (PubChem CID 56642723) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate.

Molecular Properties

Compound Namebenzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate
PubChem CID56642723
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Namebenzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate
SMILESO=C(/C=C1\Cc2ccccc2O1)OCc1ccccc1
InChIInChI=1S/C17H14O3/c18-17(19-12-13-6-2-1-3-7-13)11-15-10-14-8-4-5-9-16(14)20-15/h1-9,11H,10,12H2/b15-11+
InChIKeyHPPCENYGWVJUHY-RVDMUPIBSA-N
XLogP3.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 160774605
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CID 15285348

Frequently Asked Questions

What is the IUPAC name of benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate?
The IUPAC name of benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate (CID 56642723) is benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate.
What is the SMILES notation for benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate?
The canonical SMILES for benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate is O=C(/C=C1\Cc2ccccc2O1)OCc1ccccc1.
What is the InChIKey of benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate?
The InChIKey is HPPCENYGWVJUHY-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H14O3/c18-17(19-12-13-6-2-1-3-7-13)11-15-10-14-8-4-5-9-16(14)20-15/h1-9,11H,10,12H2/b15-11+.
What are the key properties of benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate?
benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate has a molecular weight of 266.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2E)-2-(3H-1-benzofuran-2-ylidene)acetate is sourced from PubChem (CID 56642723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).