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

C23H20BClN2O5 — CID 168994815

IUPAC6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one
SMILESCC1(C)OB(c2cccc(-c3noc(-c4cc5cc(Cl)ccc5oc4=O)n3)c2)OC1(C)C
InChIInChI=1S/C23H20BClN2O5/c1-22(2)23(3,4)32-24(31-22)15-7-5-6-13(10-15)19-26-20(30-27-19)17-12-14-11-16(25)8-9-18(14)29-21(17)28/h5-12H,1-4H3
InChIKeyAUJHIMQGAPHADD-UHFFFAOYSA-N
MW450.69 g/mol
LogP4.46
Rot. Bonds3

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

6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one (PubChem CID 168994815) has the molecular formula C23H20BClN2O5 and a molecular weight of 450.69 g/mol. Its IUPAC name is 6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one
PubChem CID168994815
Molecular FormulaC23H20BClN2O5
Molecular Weight450.69 g/mol
Exact Mass450.12
IUPAC Name6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one
SMILESCC1(C)OB(c2cccc(-c3noc(-c4cc5cc(Cl)ccc5oc4=O)n3)c2)OC1(C)C
InChIInChI=1S/C23H20BClN2O5/c1-22(2)23(3,4)32-24(31-22)15-7-5-6-13(10-15)19-26-20(30-27-19)17-12-14-11-16(25)8-9-18(14)29-21(17)28/h5-12H,1-4H3
InChIKeyAUJHIMQGAPHADD-UHFFFAOYSA-N
XLogP4.46
TPSA87.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.69
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-(3-phenyl-1,2,4-oxadiazol-5-yl)chromen-2-one
CID 20904161
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-6-methoxychromen-2-one
CID 20904206
3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 851433
2-(3-chlorophenyl)pyrimidine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158978050
2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzo[f]chromen-3-one
CID 20904250
[5-[5-(6-chloro-2-oxochromen-3-yl)-1,2,4-oxadiazol-3-yl]pyrazin-2-yl]boronic acid
CID 168994803
2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]xanthen-9-one
CID 176758625
6-bromo-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]chromen-2-one
CID 20904266
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
2-phenyl-4-(3-phenylphenyl)-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 140815451
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one
CID 20904229
2-methyl-4-phenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 176842902

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one?
The IUPAC name of 6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one (CID 168994815) is 6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one is CC1(C)OB(c2cccc(-c3noc(-c4cc5cc(Cl)ccc5oc4=O)n3)c2)OC1(C)C.
What is the InChIKey of 6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one?
The InChIKey is AUJHIMQGAPHADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BClN2O5/c1-22(2)23(3,4)32-24(31-22)15-7-5-6-13(10-15)19-26-20(30-27-19)17-12-14-11-16(25)8-9-18(14)29-21(17)28/h5-12H,1-4H3.
What are the key properties of 6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one?
6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one has a molecular weight of 450.69 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl]chromen-2-one is sourced from PubChem (CID 168994815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).