2-(1-benzofuran-2-yl)phenanthrene-9,10-dione

C22H12O3 — CID 10805901

IUPAC2-(1-benzofuran-2-yl)phenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(-c3cc4ccccc4o3)ccc2-c2ccccc21
InChIInChI=1S/C22H12O3/c23-21-17-7-3-2-6-15(17)16-10-9-14(11-18(16)22(21)24)20-12-13-5-1-4-8-19(13)25-20/h1-12H
InChIKeyZMYHMCVPRBLNNC-UHFFFAOYSA-N
MW324.33 g/mol
LogP5.15
Rot. Bonds1

About 2-(1-benzofuran-2-yl)phenanthrene-9,10-dione

2-(1-benzofuran-2-yl)phenanthrene-9,10-dione (PubChem CID 10805901) has the molecular formula C22H12O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)phenanthrene-9,10-dione.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)phenanthrene-9,10-dione
PubChem CID10805901
Molecular FormulaC22H12O3
Molecular Weight324.33 g/mol
Exact Mass324.08
IUPAC Name2-(1-benzofuran-2-yl)phenanthrene-9,10-dione
SMILESO=C1C(=O)c2cc(-c3cc4ccccc4o3)ccc2-c2ccccc21
InChIInChI=1S/C22H12O3/c23-21-17-7-3-2-6-15(17)16-10-9-14(11-18(16)22(21)24)20-12-13-5-1-4-8-19(13)25-20/h1-12H
InChIKeyZMYHMCVPRBLNNC-UHFFFAOYSA-N
XLogP5.15
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.33
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)phenanthrene-9,10-dione?
The IUPAC name of 2-(1-benzofuran-2-yl)phenanthrene-9,10-dione (CID 10805901) is 2-(1-benzofuran-2-yl)phenanthrene-9,10-dione.
What is the SMILES notation for 2-(1-benzofuran-2-yl)phenanthrene-9,10-dione?
The canonical SMILES for 2-(1-benzofuran-2-yl)phenanthrene-9,10-dione is O=C1C(=O)c2cc(-c3cc4ccccc4o3)ccc2-c2ccccc21.
What is the InChIKey of 2-(1-benzofuran-2-yl)phenanthrene-9,10-dione?
The InChIKey is ZMYHMCVPRBLNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12O3/c23-21-17-7-3-2-6-15(17)16-10-9-14(11-18(16)22(21)24)20-12-13-5-1-4-8-19(13)25-20/h1-12H.
What are the key properties of 2-(1-benzofuran-2-yl)phenanthrene-9,10-dione?
2-(1-benzofuran-2-yl)phenanthrene-9,10-dione has a molecular weight of 324.33 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)phenanthrene-9,10-dione is sourced from PubChem (CID 10805901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).