[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate

C20H15BrFNO4 — CID 24520584

IUPAC[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate
SMILESCC(OC(=O)c1occc1-c1ccccc1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C20H15BrFNO4/c1-12(19(24)23-17-8-7-14(21)11-16(17)22)27-20(25)18-15(9-10-26-18)13-5-3-2-4-6-13/h2-12H,1H3,(H,23,24)
InChIKeyMPMCQWFVBHKDDE-UHFFFAOYSA-N
MW432.25 g/mol
LogP5.03
Rot. Bonds5

About [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate

[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate (PubChem CID 24520584) has the molecular formula C20H15BrFNO4 and a molecular weight of 432.25 g/mol. Its IUPAC name is [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate.

Molecular Properties

Compound Name[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate
PubChem CID24520584
Molecular FormulaC20H15BrFNO4
Molecular Weight432.25 g/mol
Exact Mass431.02
IUPAC Name[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate
SMILESCC(OC(=O)c1occc1-c1ccccc1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C20H15BrFNO4/c1-12(19(24)23-17-8-7-14(21)11-16(17)22)27-20(25)18-15(9-10-26-18)13-5-3-2-4-6-13/h2-12H,1H3,(H,23,24)
InChIKeyMPMCQWFVBHKDDE-UHFFFAOYSA-N
XLogP5.03
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.25
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(tert-butylamino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate
CID 24520578
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975011
[(2S)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
CID 27432973
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383451
[(2R)-1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954796
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate
CID 24520576
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-hydroxybenzoate
CID 7786327
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate
CID 55307366
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23773895
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 55417719
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate?
The IUPAC name of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate (CID 24520584) is [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate.
What is the SMILES notation for [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate?
The canonical SMILES for [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate is CC(OC(=O)c1occc1-c1ccccc1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate?
The InChIKey is MPMCQWFVBHKDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFNO4/c1-12(19(24)23-17-8-7-14(21)11-16(17)22)27-20(25)18-15(9-10-26-18)13-5-3-2-4-6-13/h2-12H,1H3,(H,23,24).
What are the key properties of [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate?
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate has a molecular weight of 432.25 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 3-phenylfuran-2-carboxylate is sourced from PubChem (CID 24520584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).