[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate

C17H13Cl3FNO3 — CID 7763083

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H13Cl3FNO3/c1-9(17(24)22-15-5-4-12(21)8-14(15)20)25-16(23)6-10-2-3-11(18)7-13(10)19/h2-5,7-9H,6H2,1H3,(H,22,24)/t9-/m0/s1
InChIKeyJSILEHMRVUOVPR-VIFPVBQESA-N
MW404.65 g/mol
LogP4.90
Rot. Bonds5

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate (PubChem CID 7763083) has the molecular formula C17H13Cl3FNO3 and a molecular weight of 404.65 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
PubChem CID7763083
Molecular FormulaC17H13Cl3FNO3
Molecular Weight404.65 g/mol
Exact Mass402.99
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C17H13Cl3FNO3/c1-9(17(24)22-15-5-4-12(21)8-14(15)20)25-16(23)6-10-2-3-11(18)7-13(10)19/h2-5,7-9H,6H2,1H3,(H,22,24)/t9-/m0/s1
InChIKeyJSILEHMRVUOVPR-VIFPVBQESA-N
XLogP4.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.65
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8589755
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8589753
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 46827079
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767433
2-(2-chloro-4-fluorophenoxy)-N-(2,4-dichlorophenyl)propanamide
CID 112778697
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7951156
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667100
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968844
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764297
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763197

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate (CID 7763083) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate is C[C@H](OC(=O)Cc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate?
The InChIKey is JSILEHMRVUOVPR-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13Cl3FNO3/c1-9(17(24)22-15-5-4-12(21)8-14(15)20)25-16(23)6-10-2-3-11(18)7-13(10)19/h2-5,7-9H,6H2,1H3,(H,22,24)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate has a molecular weight of 404.65 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate is sourced from PubChem (CID 7763083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).