hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate

C21H24ClNO4 — CID 19165925

IUPAChexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)COc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClNO4/c1-2-3-4-5-13-26-21(25)16-9-11-18(12-10-16)23-20(24)15-27-19-8-6-7-17(22)14-19/h6-12,14H,2-5,13,15H2,1H3,(H,23,24)
InChIKeyHOGSSNKWGDQGKY-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.09
Rot. Bonds10

About hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate

hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate (PubChem CID 19165925) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namehexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate
PubChem CID19165925
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namehexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)COc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClNO4/c1-2-3-4-5-13-26-21(25)16-9-11-18(12-10-16)23-20(24)15-27-19-8-6-7-17(22)14-19/h6-12,14H,2-5,13,15H2,1H3,(H,23,24)
InChIKeyHOGSSNKWGDQGKY-UHFFFAOYSA-N
XLogP5.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.09
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-[[2-[2-(3-chlorophenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7803729
pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
CID 19169101
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19172754
propyl 4-[[2-(3-methoxyphenoxy)acetyl]amino]benzoate
CID 19204042
N-(4-acetylphenyl)-2-(3-heptoxyphenoxy)acetamide
CID 4733397
butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
CID 28567491
butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate
CID 4549301
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
2-(3-pentoxyphenoxy)-N-phenylacetamide
CID 4733221
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
octyl 3-chlorobenzoate
CID 527808

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate?
The IUPAC name of hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate (CID 19165925) is hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate?
The canonical SMILES for hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)COc2cccc(Cl)c2)cc1.
What is the InChIKey of hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate?
The InChIKey is HOGSSNKWGDQGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-2-3-4-5-13-26-21(25)16-9-11-18(12-10-16)23-20(24)15-27-19-8-6-7-17(22)14-19/h6-12,14H,2-5,13,15H2,1H3,(H,23,24).
What are the key properties of hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate?
hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate has a molecular weight of 389.88 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19165925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).