propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate

C22H26BrNO4 — CID 17189488

IUPACpropyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)CC)cc2Br)cc1
InChIInChI=1S/C22H26BrNO4/c1-4-12-27-22(26)16-6-9-18(10-7-16)24-21(25)14-28-20-11-8-17(13-19(20)23)15(3)5-2/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,24,25)
InChIKeyOTJNHRVVRXQTAB-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.55
Rot. Bonds9

About propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate

propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate (PubChem CID 17189488) has the molecular formula C22H26BrNO4 and a molecular weight of 448.36 g/mol. Its IUPAC name is propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
PubChem CID17189488
Molecular FormulaC22H26BrNO4
Molecular Weight448.36 g/mol
Exact Mass447.10
IUPAC Namepropyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)CC)cc2Br)cc1
InChIInChI=1S/C22H26BrNO4/c1-4-12-27-22(26)16-6-9-18(10-7-16)24-21(25)14-28-20-11-8-17(13-19(20)23)15(3)5-2/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,24,25)
InChIKeyOTJNHRVVRXQTAB-UHFFFAOYSA-N
XLogP5.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate with MolForge

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Related Compounds

propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17189749
N-(4-acetylphenyl)-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17189464
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17195320
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 17189592
N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide
CID 17189704
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 17189618
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 17230322
3-methylbutyl 4-[[2-(2,4-dibromophenoxy)acetyl]amino]benzoate
CID 19168857
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 17229859
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 17189555
2-(2-bromo-4-butan-2-ylphenoxy)-N-(2-bromophenyl)acetamide
CID 17189524

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate?
The IUPAC name of propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate (CID 17189488) is propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)CC)cc2Br)cc1.
What is the InChIKey of propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate?
The InChIKey is OTJNHRVVRXQTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4/c1-4-12-27-22(26)16-6-9-18(10-7-16)24-21(25)14-28-20-11-8-17(13-19(20)23)15(3)5-2/h6-11,13,15H,4-5,12,14H2,1-3H3,(H,24,25).
What are the key properties of propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate?
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate has a molecular weight of 448.36 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 17189488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).