3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione

C19H14N2O2 — CID 5122113

IUPAC3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione
SMILESCC(c1ccccc1)n1cnc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H14N2O2/c1-12(13-7-3-2-4-8-13)21-11-20-16-17(21)19(23)15-10-6-5-9-14(15)18(16)22/h2-12H,1H3
InChIKeyOISDVXIDNCCDLV-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.27
Rot. Bonds2

About 3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione

3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione (PubChem CID 5122113) has the molecular formula C19H14N2O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione.

Molecular Properties

Compound Name3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione
PubChem CID5122113
Molecular FormulaC19H14N2O2
Molecular Weight302.33 g/mol
Exact Mass302.11
IUPAC Name3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione
SMILESCC(c1ccccc1)n1cnc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H14N2O2/c1-12(13-7-3-2-4-8-13)21-11-20-16-17(21)19(23)15-10-6-5-9-14(15)18(16)22/h2-12H,1H3
InChIKeyOISDVXIDNCCDLV-UHFFFAOYSA-N
XLogP3.27
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione?
The IUPAC name of 3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione (CID 5122113) is 3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione.
What is the SMILES notation for 3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione?
The canonical SMILES for 3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione is CC(c1ccccc1)n1cnc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione?
The InChIKey is OISDVXIDNCCDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2/c1-12(13-7-3-2-4-8-13)21-11-20-16-17(21)19(23)15-10-6-5-9-14(15)18(16)22/h2-12H,1H3.
What are the key properties of 3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione?
3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione has a molecular weight of 302.33 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethyl)benzo[f]benzimidazole-4,9-dione is sourced from PubChem (CID 5122113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).