[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate

C21H19FN2O4 — CID 55418471

IUPAC[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H19FN2O4/c1-14(20(25)24-16-7-4-6-15(22)12-16)28-21(26)18-9-2-3-10-19(18)23-13-17-8-5-11-27-17/h2-12,14,23H,13H2,1H3,(H,24,25)
InChIKeyVCGWKWZUAAAXHI-UHFFFAOYSA-N
MW382.39 g/mol
LogP4.21
Rot. Bonds7

About [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 55418471) has the molecular formula C21H19FN2O4 and a molecular weight of 382.39 g/mol. Its IUPAC name is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
PubChem CID55418471
Molecular FormulaC21H19FN2O4
Molecular Weight382.39 g/mol
Exact Mass382.13
IUPAC Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
SMILESCC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C21H19FN2O4/c1-14(20(25)24-16-7-4-6-15(22)12-16)28-21(26)18-9-2-3-10-19(18)23-13-17-8-5-11-27-17/h2-12,14,23H,13H2,1H3,(H,24,25)
InChIKeyVCGWKWZUAAAXHI-UHFFFAOYSA-N
XLogP4.21
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 2635169
2-O-[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505644
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7150002
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 2563870
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18091294
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 27315400
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 24530175
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7149969
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18209067
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 7256849
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7377262

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate (CID 55418471) is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate is CC(OC(=O)c1ccccc1NCc1ccco1)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is VCGWKWZUAAAXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4/c1-14(20(25)24-16-7-4-6-15(22)12-16)28-21(26)18-9-2-3-10-19(18)23-13-17-8-5-11-27-17/h2-12,14,23H,13H2,1H3,(H,24,25).
What are the key properties of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 382.39 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 55418471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).