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

C18H17F2NO4 — CID 2588876

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(COC(=O)CCCOc1ccccc1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H17F2NO4/c19-13-8-9-16(15(20)11-13)21-17(22)12-25-18(23)7-4-10-24-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,22)
InChIKeyHTQKBNMFDSMNRS-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.31
Rot. Bonds8

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

[2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 2588876) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
PubChem CID2588876
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
SMILESO=C(COC(=O)CCCOc1ccccc1)Nc1ccc(F)cc1F
InChIInChI=1S/C18H17F2NO4/c19-13-8-9-16(15(20)11-13)21-17(22)12-25-18(23)7-4-10-24-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,22)
InChIKeyHTQKBNMFDSMNRS-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'}

Analyze [2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7186275
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2506722
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-phenoxybutanoate
CID 7185613
4-(4-bromophenoxy)-N-(2,4-difluorophenyl)butanamide
CID 3411864
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555443
[2-(3-methoxyanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 2588862
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-phenoxybenzoate
CID 2498559
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate
CID 7186295
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593344
N-[2-[(2-aminoacetyl)amino]-4-fluorophenyl]-3-phenoxypropanamide
CID 39183994
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7729363
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625283

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate (CID 2588876) is [2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate is O=C(COC(=O)CCCOc1ccccc1)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is HTQKBNMFDSMNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c19-13-8-9-16(15(20)11-13)21-17(22)12-25-18(23)7-4-10-24-14-5-2-1-3-6-14/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,22).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate?
[2-(2,4-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-(2,4-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 2588876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).