[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate

C26H22Cl2FNO5 — CID 4107317

IUPAC[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)OC(CCCl)C(=O)c1ccc(F)cc1)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C26H22Cl2FNO5/c27-16-15-23(26(33)17-5-7-18(29)8-6-17)35-25(32)14-13-24(31)30-19-9-11-20(12-10-19)34-22-4-2-1-3-21(22)28/h1-12,23H,13-16H2,(H,30,31)
InChIKeyPDFMUIYGSZCBMF-UHFFFAOYSA-N
MW518.37 g/mol
LogP6.41
Rot. Bonds11

About [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate

[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate (PubChem CID 4107317) has the molecular formula C26H22Cl2FNO5 and a molecular weight of 518.37 g/mol. Its IUPAC name is [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate.

Molecular Properties

Compound Name[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
PubChem CID4107317
Molecular FormulaC26H22Cl2FNO5
Molecular Weight518.37 g/mol
Exact Mass517.09
IUPAC Name[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
SMILESO=C(CCC(=O)OC(CCCl)C(=O)c1ccc(F)cc1)Nc1ccc(Oc2ccccc2Cl)cc1
InChIInChI=1S/C26H22Cl2FNO5/c27-16-15-23(26(33)17-5-7-18(29)8-6-17)35-25(32)14-13-24(31)30-19-9-11-20(12-10-19)34-22-4-2-1-3-21(22)28/h1-12,23H,13-16H2,(H,30,31)
InChIKeyPDFMUIYGSZCBMF-UHFFFAOYSA-N
XLogP6.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(2,5-dimethylphenoxy)anilino]-4-oxobutanoate
CID 5192141
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[4-(3,4-dimethylphenoxy)anilino]-4-oxobutanoate
CID 3615540
N-[4-(2-chlorophenoxy)phenyl]-2-cyanoacetamide
CID 168524296
[4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644711
(1-oxo-1-phenylbutan-2-yl) 5-[4-(2-methoxyphenoxy)anilino]-5-oxopentanoate
CID 4185102
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
CID 17261729
[(2R)-4-chloro-1-(4-chlorophenyl)-1-oxobutan-2-yl] 4-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-oxobutanoate
CID 124579497
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate
CID 17260046
(1-oxo-1-phenylpropan-2-yl) 5-(4-fluoroanilino)-5-oxopentanoate
CID 2900218
(1-oxo-1-phenylbutan-2-yl) 5-[4-(2,6-dimethylphenoxy)anilino]-5-oxopentanoate
CID 4305736
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 5-[4-(2-chlorophenoxy)anilino]-5-oxopentanoate
CID 17258649
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-[[4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-4-oxobutanoyl]amino]benzoate
CID 40736197

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate?
The IUPAC name of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate (CID 4107317) is [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate.
What is the SMILES notation for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate?
The canonical SMILES for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate is O=C(CCC(=O)OC(CCCl)C(=O)c1ccc(F)cc1)Nc1ccc(Oc2ccccc2Cl)cc1.
What is the InChIKey of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate?
The InChIKey is PDFMUIYGSZCBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FNO5/c27-16-15-23(26(33)17-5-7-18(29)8-6-17)35-25(32)14-13-24(31)30-19-9-11-20(12-10-19)34-22-4-2-1-3-21(22)28/h1-12,23H,13-16H2,(H,30,31).
What are the key properties of [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate?
[4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate has a molecular weight of 518.37 g/mol, XLogP of 6.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(4-fluorophenyl)-1-oxobutan-2-yl] 4-[4-(2-chlorophenoxy)anilino]-4-oxobutanoate is sourced from PubChem (CID 4107317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).