2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one

C21H12N2O3 — CID 650811

IUPAC2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H12N2O3/c24-21-17(20-23-22-19(26-20)14-7-2-1-3-8-14)12-16-15-9-5-4-6-13(15)10-11-18(16)25-21/h1-12H
InChIKeyVIUMSGOHJAGSFZ-UHFFFAOYSA-N
MW340.34 g/mol
LogP4.66
Rot. Bonds2

About 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one

2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one (PubChem CID 650811) has the molecular formula C21H12N2O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one
PubChem CID650811
Molecular FormulaC21H12N2O3
Molecular Weight340.34 g/mol
Exact Mass340.08
IUPAC Name2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H12N2O3/c24-21-17(20-23-22-19(26-20)14-7-2-1-3-8-14)12-16-15-9-5-4-6-13(15)10-11-18(16)25-21/h1-12H
InChIKeyVIUMSGOHJAGSFZ-UHFFFAOYSA-N
XLogP4.66
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one?
The IUPAC name of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one (CID 650811) is 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1nnc(-c2ccccc2)o1.
What is the InChIKey of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one?
The InChIKey is VIUMSGOHJAGSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O3/c24-21-17(20-23-22-19(26-20)14-7-2-1-3-8-14)12-16-15-9-5-4-6-13(15)10-11-18(16)25-21/h1-12H.
What are the key properties of 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one?
2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one has a molecular weight of 340.34 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-1,3,4-oxadiazol-2-yl)benzo[f]chromen-3-one is sourced from PubChem (CID 650811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).