[2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate

C18H17F2NO4 — CID 7186275

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(COC(=O)CCCOc1ccccc1)Nc1c(F)cccc1F
InChIInChI=1S/C18H17F2NO4/c19-14-8-4-9-15(20)18(14)21-16(22)12-25-17(23)10-5-11-24-13-6-2-1-3-7-13/h1-4,6-9H,5,10-12H2,(H,21,22)
InChIKeyUJOJWTUTTYSYAH-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.31
Rot. Bonds8

About [2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate

[2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 7186275) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
PubChem CID7186275
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(COC(=O)CCCOc1ccccc1)Nc1c(F)cccc1F
InChIInChI=1S/C18H17F2NO4/c19-14-8-4-9-15(20)18(14)21-16(22)12-25-17(23)10-5-11-24-13-6-2-1-3-7-13/h1-4,6-9H,5,10-12H2,(H,21,22)
InChIKeyUJOJWTUTTYSYAH-UHFFFAOYSA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588876
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate
CID 7186295
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841558
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185737
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846854
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185613
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-phenoxybutanamide
CID 25161505
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
CID 3905587
[2-(2,6-difluoroanilino)-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833703

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate (CID 7186275) is [2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate is O=C(COC(=O)CCCOc1ccccc1)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is UJOJWTUTTYSYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c19-14-8-4-9-15(20)18(14)21-16(22)12-25-17(23)10-5-11-24-13-6-2-1-3-7-13/h1-4,6-9H,5,10-12H2,(H,21,22).
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 349.33 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 7186275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).