propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate

C20H21BrClNO4 — CID 19201865

IUPACpropyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)COc2cc(C)c(Cl)c(C)c2Br)c1
InChIInChI=1S/C20H21BrClNO4/c1-4-8-26-20(25)14-6-5-7-15(10-14)23-17(24)11-27-16-9-12(2)19(22)13(3)18(16)21/h5-7,9-10H,4,8,11H2,1-3H3,(H,23,24)
InChIKeyHYKICZQDMSFONF-UHFFFAOYSA-N
MW454.75 g/mol
LogP5.30
Rot. Bonds7

About propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate

propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate (PubChem CID 19201865) has the molecular formula C20H21BrClNO4 and a molecular weight of 454.75 g/mol. Its IUPAC name is propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate
PubChem CID19201865
Molecular FormulaC20H21BrClNO4
Molecular Weight454.75 g/mol
Exact Mass453.03
IUPAC Namepropyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)COc2cc(C)c(Cl)c(C)c2Br)c1
InChIInChI=1S/C20H21BrClNO4/c1-4-8-26-20(25)14-6-5-7-15(10-14)23-17(24)11-27-16-9-12(2)19(22)13(3)18(16)21/h5-7,9-10H,4,8,11H2,1-3H3,(H,23,24)
InChIKeyHYKICZQDMSFONF-UHFFFAOYSA-N
XLogP5.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.75
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate with MolForge

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Related Compounds

propyl 3-[[2-(2,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19167371
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 19201755
2-ethoxyethyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19166247
2-ethoxyethyl 3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]benzoate
CID 19171918
butyl 3-[[2-(2-methoxyphenoxy)acetyl]amino]benzoate
CID 19165843
propyl 3-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802826
propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
CID 19191236
propyl 3-[[2-(2-formyl-6-methoxyphenoxy)acetyl]amino]benzoate
CID 28913518
propyl 3-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220462
3-[[2-(2,3-dimethylphenoxy)acetyl]amino]benzoic acid
CID 720618
ethyl 3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 17066452
propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108808028

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate?
The IUPAC name of propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate (CID 19201865) is propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate is CCCOC(=O)c1cccc(NC(=O)COc2cc(C)c(Cl)c(C)c2Br)c1.
What is the InChIKey of propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate?
The InChIKey is HYKICZQDMSFONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClNO4/c1-4-8-26-20(25)14-6-5-7-15(10-14)23-17(24)11-27-16-9-12(2)19(22)13(3)18(16)21/h5-7,9-10H,4,8,11H2,1-3H3,(H,23,24).
What are the key properties of propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate?
propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate has a molecular weight of 454.75 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19201865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).