hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate

C22H26BrNO4 — CID 19170367

IUPAChexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)COc2ccc(C)cc2Br)cc1
InChIInChI=1S/C22H26BrNO4/c1-3-4-5-6-13-27-22(26)17-8-10-18(11-9-17)24-21(25)15-28-20-12-7-16(2)14-19(20)23/h7-12,14H,3-6,13,15H2,1-2H3,(H,24,25)
InChIKeyDRARONOZEBWNAN-UHFFFAOYSA-N
MW448.36 g/mol
LogP5.51
Rot. Bonds10

About hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate

hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate (PubChem CID 19170367) has the molecular formula C22H26BrNO4 and a molecular weight of 448.36 g/mol. Its IUPAC name is hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namehexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
PubChem CID19170367
Molecular FormulaC22H26BrNO4
Molecular Weight448.36 g/mol
Exact Mass447.10
IUPAC Namehexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)COc2ccc(C)cc2Br)cc1
InChIInChI=1S/C22H26BrNO4/c1-3-4-5-6-13-27-22(26)17-8-10-18(11-9-17)24-21(25)15-28-20-12-7-16(2)14-19(20)23/h7-12,14H,3-6,13,15H2,1-2H3,(H,24,25)
InChIKeyDRARONOZEBWNAN-UHFFFAOYSA-N
XLogP5.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.36
LogP ≤ 55.51
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

propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
CID 19201851
pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
CID 19169101
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
2-(2-bromo-4-methylphenoxy)-N-(3-heptoxyphenyl)acetamide
CID 17138101
hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
CID 19177713
ethyl 4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]benzoate
CID 5254135
ethyl 4-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]benzoate
CID 2627574
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
butyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 19166259
2-ethoxyethyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19166247
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
2-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]acetamide
CID 31857859

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate?
The IUPAC name of hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate (CID 19170367) is hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)COc2ccc(C)cc2Br)cc1.
What is the InChIKey of hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate?
The InChIKey is DRARONOZEBWNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO4/c1-3-4-5-6-13-27-22(26)17-8-10-18(11-9-17)24-21(25)15-28-20-12-7-16(2)14-19(20)23/h7-12,14H,3-6,13,15H2,1-2H3,(H,24,25).
What are the key properties of hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate?
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate has a molecular weight of 448.36 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19170367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).