[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

C17H11Cl2FN2O3 — CID 8651251

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H11Cl2FN2O3/c1-9(16(23)22-11-4-2-10(8-21)3-5-11)25-17(24)12-6-15(20)14(19)7-13(12)18/h2-7,9H,1H3,(H,22,23)/t9-/m0/s1
InChIKeyROOYMKRLASTSRD-VIFPVBQESA-N
MW381.19 g/mol
LogP4.19
Rot. Bonds4

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8651251) has the molecular formula C17H11Cl2FN2O3 and a molecular weight of 381.19 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8651251
Molecular FormulaC17H11Cl2FN2O3
Molecular Weight381.19 g/mol
Exact Mass380.01
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H11Cl2FN2O3/c1-9(16(23)22-11-4-2-10(8-21)3-5-11)25-17(24)12-6-15(20)14(19)7-13(12)18/h2-7,9H,1H3,(H,22,23)/t9-/m0/s1
InChIKeyROOYMKRLASTSRD-VIFPVBQESA-N
XLogP4.19
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8649381
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565873
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7859050
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235642
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 2565729
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 55365077
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 8535194
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880873
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2R)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855648
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate (CID 8651251) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is C[C@H](OC(=O)c1cc(F)c(Cl)cc1Cl)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is ROOYMKRLASTSRD-VIFPVBQESA-N. The full InChI is InChI=1S/C17H11Cl2FN2O3/c1-9(16(23)22-11-4-2-10(8-21)3-5-11)25-17(24)12-6-15(20)14(19)7-13(12)18/h2-7,9H,1H3,(H,22,23)/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 381.19 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8651251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).