6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one

C17H9ClN2O3 — CID 20904161

IUPAC6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C17H9ClN2O3/c18-12-6-7-14-11(8-12)9-13(17(21)22-14)16-19-15(20-23-16)10-4-2-1-3-5-10/h1-9H
InChIKeyPCYIGIDTXCFPQZ-UHFFFAOYSA-N
MW324.72 g/mol
LogP4.16
Rot. Bonds2

About 6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one

6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one (PubChem CID 20904161) has the molecular formula C17H9ClN2O3 and a molecular weight of 324.72 g/mol. Its IUPAC name is 6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
PubChem CID20904161
Molecular FormulaC17H9ClN2O3
Molecular Weight324.72 g/mol
Exact Mass324.03
IUPAC Name6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
SMILESO=c1oc2ccc(Cl)cc2cc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C17H9ClN2O3/c18-12-6-7-14-11(8-12)9-13(17(21)22-14)16-19-15(20-23-16)10-4-2-1-3-5-10/h1-9H
InChIKeyPCYIGIDTXCFPQZ-UHFFFAOYSA-N
XLogP4.16
TPSA69.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.72
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one?
The IUPAC name of 6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one (CID 20904161) is 6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one.
What is the SMILES notation for 6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one?
The canonical SMILES for 6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one is O=c1oc2ccc(Cl)cc2cc1-c1nc(-c2ccccc2)no1.
What is the InChIKey of 6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one?
The InChIKey is PCYIGIDTXCFPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN2O3/c18-12-6-7-14-11(8-12)9-13(17(21)22-14)16-19-15(20-23-16)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one?
6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one has a molecular weight of 324.72 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one is sourced from PubChem (CID 20904161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).