[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate

C16H12ClF2NO4 — CID 8888915

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H12ClF2NO4/c1-8(15(22)20-10-3-5-12(18)13(19)7-10)24-16(23)11-4-2-9(17)6-14(11)21/h2-8,21H,1H3,(H,20,22)/t8-/m0/s1
InChIKeyTUEBOOIGCOEIHH-QMMMGPOBSA-N
MW355.72 g/mol
LogP3.51
Rot. Bonds4

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate (PubChem CID 8888915) has the molecular formula C16H12ClF2NO4 and a molecular weight of 355.72 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
PubChem CID8888915
Molecular FormulaC16H12ClF2NO4
Molecular Weight355.72 g/mol
Exact Mass355.04
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccc(Cl)cc1O)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H12ClF2NO4/c1-8(15(22)20-10-3-5-12(18)13(19)7-10)24-16(23)11-4-2-9(17)6-14(11)21/h2-8,21H,1H3,(H,20,22)/t8-/m0/s1
InChIKeyTUEBOOIGCOEIHH-QMMMGPOBSA-N
XLogP3.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.72
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888809
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 55325734
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568149
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549791
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625467
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873
[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976596
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8942944
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8629680

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate (CID 8888915) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate is C[C@H](OC(=O)c1ccc(Cl)cc1O)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
The InChIKey is TUEBOOIGCOEIHH-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12ClF2NO4/c1-8(15(22)20-10-3-5-12(18)13(19)7-10)24-16(23)11-4-2-9(17)6-14(11)21/h2-8,21H,1H3,(H,20,22)/t8-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate has a molecular weight of 355.72 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 8888915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).