[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate

C17H12BrFN2O4 — CID 23773895

IUPAC[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H12BrFN2O4/c1-9(16(22)21-13-5-3-11(18)7-12(13)19)25-17(23)10-2-4-14-15(6-10)24-8-20-14/h2-9H,1H3,(H,21,22)
InChIKeyIUXUPMLZLROHKF-UHFFFAOYSA-N
MW407.20 g/mol
LogP3.91
Rot. Bonds4

About [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate

[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23773895) has the molecular formula C17H12BrFN2O4 and a molecular weight of 407.20 g/mol. Its IUPAC name is [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
PubChem CID23773895
Molecular FormulaC17H12BrFN2O4
Molecular Weight407.20 g/mol
Exact Mass406.00
IUPAC Name[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C17H12BrFN2O4/c1-9(16(22)21-13-5-3-11(18)7-12(13)19)25-17(23)10-2-4-14-15(6-10)24-8-20-14/h2-9H,1H3,(H,21,22)
InChIKeyIUXUPMLZLROHKF-UHFFFAOYSA-N
XLogP3.91
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23887995
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23972068
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23860248
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383451
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 8890043
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954796
[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23887988
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate
CID 24520584
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944010
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-bromopyridine-3-carboxylate
CID 46629624

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The IUPAC name of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate (CID 23773895) is [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate is CC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The InChIKey is IUXUPMLZLROHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O4/c1-9(16(22)21-13-5-3-11(18)7-12(13)19)25-17(23)10-2-4-14-15(6-10)24-8-20-14/h2-9H,1H3,(H,21,22).
What are the key properties of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 407.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23773895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).