hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate

C25H33NO4 — CID 19177713

IUPAChexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C)cc2C)cc1
InChIInChI=1S/C25H33NO4/c1-4-5-6-7-16-30-25(28)21-11-13-22(14-12-21)26-24(27)9-8-17-29-23-15-10-19(2)18-20(23)3/h10-15,18H,4-9,16-17H2,1-3H3,(H,26,27)
InChIKeyZDIQMTOOZPYXED-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.84
Rot. Bonds12

About hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate

hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate (PubChem CID 19177713) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namehexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
PubChem CID19177713
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namehexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C)cc2C)cc1
InChIInChI=1S/C25H33NO4/c1-4-5-6-7-16-30-25(28)21-11-13-22(14-12-21)26-24(27)9-8-17-29-23-15-10-19(2)18-20(23)3/h10-15,18H,4-9,16-17H2,1-3H3,(H,26,27)
InChIKeyZDIQMTOOZPYXED-UHFFFAOYSA-N
XLogP5.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.84
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

pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate
CID 19173316
propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
CID 19201851
butyl 4-(decanoylamino)benzoate
CID 3404776
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
CID 110442715
butyl 4-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108807478
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796041
2-(2,4-dimethylphenoxy)-N-(4-pentoxyphenyl)acetamide
CID 19166514
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate?
The IUPAC name of hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate (CID 19177713) is hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate?
The canonical SMILES for hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C)cc2C)cc1.
What is the InChIKey of hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate?
The InChIKey is ZDIQMTOOZPYXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-4-5-6-7-16-30-25(28)21-11-13-22(14-12-21)26-24(27)9-8-17-29-23-15-10-19(2)18-20(23)3/h10-15,18H,4-9,16-17H2,1-3H3,(H,26,27).
What are the key properties of hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate?
hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate has a molecular weight of 411.54 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19177713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).