[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate

C17H12BrFN2O3 — CID 16592037

IUPAC[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H12BrFN2O3/c18-11-3-6-14(20)13(7-11)17(22)23-9-16-21-8-15(24-16)10-1-4-12(19)5-2-10/h1-8H,9,20H2
InChIKeyQYPGHMABBDEVSP-UHFFFAOYSA-N
MW391.20 g/mol
LogP4.18
Rot. Bonds4

About [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate

[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate (PubChem CID 16592037) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate
PubChem CID16592037
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C17H12BrFN2O3/c18-11-3-6-14(20)13(7-11)17(22)23-9-16-21-8-15(24-16)10-1-4-12(19)5-2-10/h1-8H,9,20H2
InChIKeyQYPGHMABBDEVSP-UHFFFAOYSA-N
XLogP4.18
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate
CID 35199686
(4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16591932
(5-phenyl-1,3-oxazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
CID 8509326
(5-phenyl-1,3-oxazol-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 8861226
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 17457503
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 4-(phenylsulfamoyl)benzoate
CID 16595735
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 3-phenylmethoxypropanoate
CID 60541333
(5-phenyl-1,3-oxazol-2-yl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967630
(5-phenyl-1,3-oxazol-2-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 18205556
(5-phenyl-1,3-oxazol-2-yl)methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663862
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 1H-indole-3-carboxylate
CID 8607373

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate?
The IUPAC name of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate (CID 16592037) is [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate?
The canonical SMILES for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate is Nc1ccc(Br)cc1C(=O)OCc1ncc(-c2ccc(F)cc2)o1.
What is the InChIKey of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate?
The InChIKey is QYPGHMABBDEVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c18-11-3-6-14(20)13(7-11)17(22)23-9-16-21-8-15(24-16)10-1-4-12(19)5-2-10/h1-8H,9,20H2.
What are the key properties of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate?
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate has a molecular weight of 391.20 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate is sourced from PubChem (CID 16592037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).