[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate

C21H16ClFN2O5 — CID 55422783

IUPAC[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)c2ccco2)cc1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C21H16ClFN2O5/c1-12(19(26)25-17-9-6-14(22)11-16(17)23)30-21(28)13-4-7-15(8-5-13)24-20(27)18-3-2-10-29-18/h2-12H,1H3,(H,24,27)(H,25,26)
InChIKeyKQYWEENBFDKDRW-UHFFFAOYSA-N
MW430.82 g/mol
LogP4.51
Rot. Bonds6

About [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate

[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate (PubChem CID 55422783) has the molecular formula C21H16ClFN2O5 and a molecular weight of 430.82 g/mol. Its IUPAC name is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
PubChem CID55422783
Molecular FormulaC21H16ClFN2O5
Molecular Weight430.82 g/mol
Exact Mass430.07
IUPAC Name[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)c2ccco2)cc1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C21H16ClFN2O5/c1-12(19(26)25-17-9-6-14(22)11-16(17)23)30-21(28)13-4-7-15(8-5-13)24-20(27)18-3-2-10-29-18/h2-12H,1H3,(H,24,27)(H,25,26)
InChIKeyKQYWEENBFDKDRW-UHFFFAOYSA-N
XLogP4.51
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.82
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8993290
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 2386762
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8993265
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 46625347
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 40642570
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8909413
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8946163
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8738121
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949869
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 7486717
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 2527012
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 51478032

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate?
The IUPAC name of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate (CID 55422783) is [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate?
The canonical SMILES for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate is CC(OC(=O)c1ccc(NC(=O)c2ccco2)cc1)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate?
The InChIKey is KQYWEENBFDKDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O5/c1-12(19(26)25-17-9-6-14(22)11-16(17)23)30-21(28)13-4-7-15(8-5-13)24-20(27)18-3-2-10-29-18/h2-12H,1H3,(H,24,27)(H,25,26).
What are the key properties of [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate?
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate has a molecular weight of 430.82 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 55422783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).