[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C19H14ClFN2O4 — CID 7967515

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C19H14ClFN2O4/c20-16-9-15(6-3-13(16)10-22)23-18(25)11-27-19(26)8-7-17(24)12-1-4-14(21)5-2-12/h1-6,9H,7-8,11H2,(H,23,25)
InChIKeyOBDKURDVKFJRTC-UHFFFAOYSA-N
MW388.78 g/mol
LogP3.50
Rot. Bonds7

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 7967515) has the molecular formula C19H14ClFN2O4 and a molecular weight of 388.78 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID7967515
Molecular FormulaC19H14ClFN2O4
Molecular Weight388.78 g/mol
Exact Mass388.06
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESN#Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C19H14ClFN2O4/c20-16-9-15(6-3-13(16)10-22)23-18(25)11-27-19(26)8-7-17(24)12-1-4-14(21)5-2-12/h1-6,9H,7-8,11H2,(H,23,25)
InChIKeyOBDKURDVKFJRTC-UHFFFAOYSA-N
XLogP3.50
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.78
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564449
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564457
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8014507
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 18285817
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(2-ethoxyphenoxy)propanoate
CID 7856589
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 9200314
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 18271373
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(4-fluoroanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133158
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764238
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227700

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 7967515) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is N#Cc1ccc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is OBDKURDVKFJRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O4/c20-16-9-15(6-3-13(16)10-22)23-18(25)11-27-19(26)8-7-17(24)12-1-4-14(21)5-2-12/h1-6,9H,7-8,11H2,(H,23,25).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 388.78 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7967515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).