[2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate

C17H13Cl2F2NO4 — CID 7872964

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H13Cl2F2NO4/c1-9(26-15-5-2-10(18)6-12(15)19)17(24)25-8-16(23)22-11-3-4-13(20)14(21)7-11/h2-7,9H,8H2,1H3,(H,22,23)/t9-/m0/s1
InChIKeyFVHCTZOWSMJQQF-VIFPVBQESA-N
MW404.20 g/mol
LogP4.22
Rot. Bonds6

About [2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate

[2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate (PubChem CID 7872964) has the molecular formula C17H13Cl2F2NO4 and a molecular weight of 404.20 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
PubChem CID7872964
Molecular FormulaC17H13Cl2F2NO4
Molecular Weight404.20 g/mol
Exact Mass403.02
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H13Cl2F2NO4/c1-9(26-15-5-2-10(18)6-12(15)19)17(24)25-8-16(23)22-11-3-4-13(20)14(21)7-11/h2-7,9H,8H2,1H3,(H,22,23)/t9-/m0/s1
InChIKeyFVHCTZOWSMJQQF-VIFPVBQESA-N
XLogP4.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.20
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872831
[2-(4-chloroanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 2927512
[2-(4-chloroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 1322745
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2,4-dichlorophenoxy)propanoate
CID 23764450
[2-(2,6-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872971
[2-(3-methylsulfanylanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7873004
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862601
[2-(2,4-difluoroanilino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7872967
[2-(methylamino)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 7862401
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862700
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862687
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 2085818

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate (CID 7872964) is [2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
The InChIKey is FVHCTZOWSMJQQF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13Cl2F2NO4/c1-9(26-15-5-2-10(18)6-12(15)19)17(24)25-8-16(23)22-11-3-4-13(20)14(21)7-11/h2-7,9H,8H2,1H3,(H,22,23)/t9-/m0/s1.
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate has a molecular weight of 404.20 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate is sourced from PubChem (CID 7872964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).