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

C21H11ClN2O3 — CID 20904250

IUPAC2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H11ClN2O3/c22-14-8-5-13(6-9-14)19-23-20(27-24-19)17-11-16-15-4-2-1-3-12(15)7-10-18(16)26-21(17)25/h1-11H
InChIKeyXQOIXSDQDGHNSV-UHFFFAOYSA-N
MW374.78 g/mol
LogP5.32
Rot. Bonds2

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

2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one (PubChem CID 20904250) has the molecular formula C21H11ClN2O3 and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one
PubChem CID20904250
Molecular FormulaC21H11ClN2O3
Molecular Weight374.78 g/mol
Exact Mass374.05
IUPAC Name2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one
SMILESO=c1oc2ccc3ccccc3c2cc1-c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H11ClN2O3/c22-14-8-5-13(6-9-14)19-23-20(27-24-19)17-11-16-15-4-2-1-3-12(15)7-10-18(16)26-21(17)25/h1-11H
InChIKeyXQOIXSDQDGHNSV-UHFFFAOYSA-N
XLogP5.32
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.78
LogP ≤ 55.32
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-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one?
The IUPAC name of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one (CID 20904250) is 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one?
The canonical SMILES for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one?
The InChIKey is XQOIXSDQDGHNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClN2O3/c22-14-8-5-13(6-9-14)19-23-20(27-24-19)17-11-16-15-4-2-1-3-12(15)7-10-18(16)26-21(17)25/h1-11H.
What are the key properties of 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one?
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one has a molecular weight of 374.78 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 20904250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).