(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate

C17H11BrFNO3 — CID 8987480

IUPAC(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate
SMILESO=C(OCc1cc(-c2ccccc2)on1)c1cc(F)ccc1Br
InChIInChI=1S/C17H11BrFNO3/c18-15-7-6-12(19)8-14(15)17(21)22-10-13-9-16(23-20-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyHBTZFVDMZYEABK-UHFFFAOYSA-N
MW376.18 g/mol
LogP4.60
Rot. Bonds4

About (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate

(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate (PubChem CID 8987480) has the molecular formula C17H11BrFNO3 and a molecular weight of 376.18 g/mol. Its IUPAC name is (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate
PubChem CID8987480
Molecular FormulaC17H11BrFNO3
Molecular Weight376.18 g/mol
Exact Mass374.99
IUPAC Name(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate
SMILESO=C(OCc1cc(-c2ccccc2)on1)c1cc(F)ccc1Br
InChIInChI=1S/C17H11BrFNO3/c18-15-7-6-12(19)8-14(15)17(21)22-10-13-9-16(23-20-13)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyHBTZFVDMZYEABK-UHFFFAOYSA-N
XLogP4.60
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-methoxybenzoate
CID 8809016
(5-phenyl-1,2-oxazol-3-yl)methyl 2-amino-5-nitrobenzoate
CID 24527354
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 2,4-dichlorobenzoate
CID 16869694
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(methanesulfonamido)benzoate
CID 24530422
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 2-chlorobenzoate
CID 16869440
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 4-chlorobenzoate
CID 16869687
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
(5-phenyl-1,2-oxazol-3-yl)methyl 5-chloro-2-nitrobenzoate
CID 9286228
(5-phenyl-1,2-oxazol-3-yl)methyl 2-(thiophene-2-carbonylamino)benzoate
CID 55538730
(5-phenyl-1,2-oxazol-3-yl)methyl 3-methoxybenzoate
CID 9019208
2-O-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 16870041
[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl 3-methoxybenzoate
CID 16869669

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate?
The IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate (CID 8987480) is (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate.
What is the SMILES notation for (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate?
The canonical SMILES for (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate is O=C(OCc1cc(-c2ccccc2)on1)c1cc(F)ccc1Br.
What is the InChIKey of (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate?
The InChIKey is HBTZFVDMZYEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrFNO3/c18-15-7-6-12(19)8-14(15)17(21)22-10-13-9-16(23-20-13)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate?
(5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate has a molecular weight of 376.18 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2-oxazol-3-yl)methyl 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8987480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).