4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole

C15H12BF2NO3 — CID 88878447

IUPAC4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole
SMILESC=C1OB(c2c(F)cc(-c3c(C)noc3C)cc2F)OC1=C
InChIInChI=1S/C15H12BF2NO3/c1-7-14(10(4)22-19-7)11-5-12(17)15(13(18)6-11)16-20-8(2)9(3)21-16/h5-6H,2-3H2,1,4H3
InChIKeyMGDURFCDMBUQAP-UHFFFAOYSA-N
MW303.07 g/mol
LogP3.01
Rot. Bonds2

About 4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole

4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 88878447) has the molecular formula C15H12BF2NO3 and a molecular weight of 303.07 g/mol. Its IUPAC name is 4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole
PubChem CID88878447
Molecular FormulaC15H12BF2NO3
Molecular Weight303.07 g/mol
Exact Mass303.09
IUPAC Name4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole
SMILESC=C1OB(c2c(F)cc(-c3c(C)noc3C)cc2F)OC1=C
InChIInChI=1S/C15H12BF2NO3/c1-7-14(10(4)22-19-7)11-5-12(17)15(13(18)6-11)16-20-8(2)9(3)21-16/h5-6H,2-3H2,1,4H3
InChIKeyMGDURFCDMBUQAP-UHFFFAOYSA-N
XLogP3.01
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.07
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole (CID 88878447) is 4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole is C=C1OB(c2c(F)cc(-c3c(C)noc3C)cc2F)OC1=C.
What is the InChIKey of 4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MGDURFCDMBUQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF2NO3/c1-7-14(10(4)22-19-7)11-5-12(17)15(13(18)6-11)16-20-8(2)9(3)21-16/h5-6H,2-3H2,1,4H3.
What are the key properties of 4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole?
4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 303.07 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,5-dimethylidene-1,3,2-dioxaborolan-2-yl)-3,5-difluorophenyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 88878447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).