[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C18H16ClF2NO5S — CID 46625284

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H16ClF2NO5S/c1-10(17(25)22-11-4-2-3-5-13(11)27-18(20)21)26-16(24)9-6-12(23)14-7-8-15(19)28-14/h2-5,7-8,10,18H,6,9H2,1H3,(H,22,25)
InChIKeyOCBUUEJGSRAYFI-UHFFFAOYSA-N
MW431.84 g/mol
LogP4.54
Rot. Bonds9

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 46625284) has the molecular formula C18H16ClF2NO5S and a molecular weight of 431.84 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID46625284
Molecular FormulaC18H16ClF2NO5S
Molecular Weight431.84 g/mol
Exact Mass431.04
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCC(OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C18H16ClF2NO5S/c1-10(17(25)22-11-4-2-3-5-13(11)27-18(20)21)26-16(24)9-6-12(23)14-7-8-15(19)28-14/h2-5,7-8,10,18H,6,9H2,1H3,(H,22,25)
InChIKeyOCBUUEJGSRAYFI-UHFFFAOYSA-N
XLogP4.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 9001996
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 9001957
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238128
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 5-chlorothiophene-2-carboxylate
CID 7284005
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308291
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 8950357
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 8594759
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 46618622
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 46618220
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 7523971
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399903
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 46625284) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is CC(OC(=O)CCC(=O)c1ccc(Cl)s1)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is OCBUUEJGSRAYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO5S/c1-10(17(25)22-11-4-2-3-5-13(11)27-18(20)21)26-16(24)9-6-12(23)14-7-8-15(19)28-14/h2-5,7-8,10,18H,6,9H2,1H3,(H,22,25).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 431.84 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 46625284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).