[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate

C17H14ClF2NO4 — CID 8738422

IUPAC[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H14ClF2NO4/c1-9(16(22)21-14-8-11(19)4-5-13(14)20)25-17(23)12-7-10(18)3-6-15(12)24-2/h3-9H,1-2H3,(H,21,22)/t9-/m0/s1
InChIKeyPWMZDHKBJJSHCD-VIFPVBQESA-N
MW369.75 g/mol
LogP3.81
Rot. Bonds5

About [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate (PubChem CID 8738422) has the molecular formula C17H14ClF2NO4 and a molecular weight of 369.75 g/mol. Its IUPAC name is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
PubChem CID8738422
Molecular FormulaC17H14ClF2NO4
Molecular Weight369.75 g/mol
Exact Mass369.06
IUPAC Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C17H14ClF2NO4/c1-9(16(22)21-14-8-11(19)4-5-13(14)20)25-17(23)12-7-10(18)3-6-15(12)24-2/h3-9H,1-2H3,(H,21,22)/t9-/m0/s1
InChIKeyPWMZDHKBJJSHCD-VIFPVBQESA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.75
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738420
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 16505344
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 9003063
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738446
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582150
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582295
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235578
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 8958767

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate (CID 8738422) is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The InChIKey is PWMZDHKBJJSHCD-VIFPVBQESA-N. The full InChI is InChI=1S/C17H14ClF2NO4/c1-9(16(22)21-14-8-11(19)4-5-13(14)20)25-17(23)12-7-10(18)3-6-15(12)24-2/h3-9H,1-2H3,(H,21,22)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate has a molecular weight of 369.75 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 8738422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).