2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

C20H14O3 — CID 101138704

IUPAC2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESO=C1C2=C(OC(/C=C/c3ccccc3)C2)C(=O)c2ccccc21
InChIInChI=1S/C20H14O3/c21-18-15-8-4-5-9-16(15)19(22)20-17(18)12-14(23-20)11-10-13-6-2-1-3-7-13/h1-11,14H,12H2/b11-10+
InChIKeyAATNKPJLWVMMGQ-ZHACJKMWSA-N
MW302.33 g/mol
LogP3.82
Rot. Bonds2

About 2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione

2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (PubChem CID 101138704) has the molecular formula C20H14O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID101138704
Molecular FormulaC20H14O3
Molecular Weight302.33 g/mol
Exact Mass302.09
IUPAC Name2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
SMILESO=C1C2=C(OC(/C=C/c3ccccc3)C2)C(=O)c2ccccc21
InChIInChI=1S/C20H14O3/c21-18-15-8-4-5-9-16(15)19(22)20-17(18)12-14(23-20)11-10-13-6-2-1-3-7-13/h1-11,14H,12H2/b11-10+
InChIKeyAATNKPJLWVMMGQ-ZHACJKMWSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione (CID 101138704) is 2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is O=C1C2=C(OC(/C=C/c3ccccc3)C2)C(=O)c2ccccc21.
What is the InChIKey of 2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
The InChIKey is AATNKPJLWVMMGQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H14O3/c21-18-15-8-4-5-9-16(15)19(22)20-17(18)12-14(23-20)11-10-13-6-2-1-3-7-13/h1-11,14H,12H2/b11-10+.
What are the key properties of 2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione?
2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione has a molecular weight of 302.33 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 101138704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).