[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

C16H11Cl2F2NO3 — CID 2565873

IUPAC[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(F)cc1Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2F2NO3/c1-8(15(22)21-10-4-2-9(17)3-5-10)24-16(23)11-6-13(19)14(20)7-12(11)18/h2-8H,1H3,(H,21,22)/t8-/m0/s1
InChIKeyBMVYIMHLOWGYDF-QMMMGPOBSA-N
MW374.17 g/mol
LogP4.46
Rot. Bonds4

About [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2565873) has the molecular formula C16H11Cl2F2NO3 and a molecular weight of 374.17 g/mol. Its IUPAC name is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
PubChem CID2565873
Molecular FormulaC16H11Cl2F2NO3
Molecular Weight374.17 g/mol
Exact Mass373.01
IUPAC Name[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
SMILESC[C@H](OC(=O)c1cc(F)c(F)cc1Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2F2NO3/c1-8(15(22)21-10-4-2-9(17)3-5-10)24-16(23)11-6-13(19)14(20)7-12(11)18/h2-8H,1H3,(H,21,22)/t8-/m0/s1
InChIKeyBMVYIMHLOWGYDF-QMMMGPOBSA-N
XLogP4.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.17
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-4,5-difluorobenzoate
CID 2565729
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 55365077
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8649381
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651251
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 16528271
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 7722742
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,4-dichlorobenzoate
CID 7873087
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508224

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate (CID 2565873) is [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is C[C@H](OC(=O)c1cc(F)c(F)cc1Cl)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is BMVYIMHLOWGYDF-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H11Cl2F2NO3/c1-8(15(22)21-10-4-2-9(17)3-5-10)24-16(23)11-6-13(19)14(20)7-12(11)18/h2-8H,1H3,(H,21,22)/t8-/m0/s1.
What are the key properties of [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate?
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 374.17 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2565873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).