[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate

C20H14ClFN2O6 — CID 71905277

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C20H14ClFN2O6/c1-11(19(25)23-16-7-4-13(22)10-15(16)21)29-20(26)18-9-8-17(30-18)12-2-5-14(6-3-12)24(27)28/h2-11H,1H3,(H,23,25)
InChIKeyFTLBLQNXRRACFB-UHFFFAOYSA-N
MW432.79 g/mol
LogP4.83
Rot. Bonds6

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate (PubChem CID 71905277) has the molecular formula C20H14ClFN2O6 and a molecular weight of 432.79 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
PubChem CID71905277
Molecular FormulaC20H14ClFN2O6
Molecular Weight432.79 g/mol
Exact Mass432.05
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
SMILESCC(OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C20H14ClFN2O6/c1-11(19(25)23-16-7-4-13(22)10-15(16)21)29-20(26)18-9-8-17(30-18)12-2-5-14(6-3-12)24(27)28/h2-11H,1H3,(H,23,25)
InChIKeyFTLBLQNXRRACFB-UHFFFAOYSA-N
XLogP4.83
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 92519718
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 2619840
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-sulfamoylfuran-2-carboxylate
CID 55644143
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 8950941
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355757
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 18076630
propan-2-yl 5-(4-nitrophenyl)furan-2-carboxylate
CID 43018407
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 8888314
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 16519015
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18777249
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630205
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7737661

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate (CID 71905277) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate is CC(OC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
The InChIKey is FTLBLQNXRRACFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O6/c1-11(19(25)23-16-7-4-13(22)10-15(16)21)29-20(26)18-9-8-17(30-18)12-2-5-14(6-3-12)24(27)28/h2-11H,1H3,(H,23,25).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate has a molecular weight of 432.79 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 5-(4-nitrophenyl)furan-2-carboxylate is sourced from PubChem (CID 71905277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).