[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate

C21H22BrF2NO5 — CID 55424858

IUPAC[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
SMILESCCOc1cc(Br)c(CC(=O)OC(C)C(=O)Nc2cc(F)ccc2F)cc1OCC
InChIInChI=1S/C21H22BrF2NO5/c1-4-28-18-8-13(15(22)11-19(18)29-5-2)9-20(26)30-12(3)21(27)25-17-10-14(23)6-7-16(17)24/h6-8,10-12H,4-5,9H2,1-3H3,(H,25,27)
InChIKeyBEIPSMDVUATJNO-UHFFFAOYSA-N
MW486.31 g/mol
LogP4.64
Rot. Bonds9

About [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate

[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate (PubChem CID 55424858) has the molecular formula C21H22BrF2NO5 and a molecular weight of 486.31 g/mol. Its IUPAC name is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate.

Molecular Properties

Compound Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
PubChem CID55424858
Molecular FormulaC21H22BrF2NO5
Molecular Weight486.31 g/mol
Exact Mass485.06
IUPAC Name[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
SMILESCCOc1cc(Br)c(CC(=O)OC(C)C(=O)Nc2cc(F)ccc2F)cc1OCC
InChIInChI=1S/C21H22BrF2NO5/c1-4-28-18-8-13(15(22)11-19(18)29-5-2)9-20(26)30-12(3)21(27)25-17-10-14(23)6-7-16(17)24/h6-8,10-12H,4-5,9H2,1-3H3,(H,25,27)
InChIKeyBEIPSMDVUATJNO-UHFFFAOYSA-N
XLogP4.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate 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

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-methoxy-5-methylphenyl)acetate
CID 9310669
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938441
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(2-ethoxyphenyl)propanoate
CID 9384506
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619039
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate
CID 55481846
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638551
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-acetylphenoxy)acetate
CID 8638546
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763083
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999011
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 46618850
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-acetylphenoxy)propanoate
CID 46513922
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(4-bromophenoxy)propanoate
CID 55420222

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The IUPAC name of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate (CID 55424858) is [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate.
What is the SMILES notation for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The canonical SMILES for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate is CCOc1cc(Br)c(CC(=O)OC(C)C(=O)Nc2cc(F)ccc2F)cc1OCC.
What is the InChIKey of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
The InChIKey is BEIPSMDVUATJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF2NO5/c1-4-28-18-8-13(15(22)11-19(18)29-5-2)9-20(26)30-12(3)21(27)25-17-10-14(23)6-7-16(17)24/h6-8,10-12H,4-5,9H2,1-3H3,(H,25,27).
What are the key properties of [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate?
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate has a molecular weight of 486.31 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2-bromo-4,5-diethoxyphenyl)acetate is sourced from PubChem (CID 55424858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).