hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate

C25H33NO4 — CID 19172754

IUPAChexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C25H33NO4/c1-5-6-7-8-15-29-25(28)20-9-11-21(12-10-20)26-24(27)17-30-22-13-14-23(18(2)3)19(4)16-22/h9-14,16,18H,5-8,15,17H2,1-4H3,(H,26,27)
InChIKeyJOKFXSHFVAYKMR-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.87
Rot. Bonds11

About hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate

hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate (PubChem CID 19172754) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namehexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
PubChem CID19172754
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namehexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)c(C)c2)cc1
InChIInChI=1S/C25H33NO4/c1-5-6-7-8-15-29-25(28)20-9-11-21(12-10-20)26-24(27)17-30-22-13-14-23(18(2)3)19(4)16-22/h9-14,16,18H,5-8,15,17H2,1-4H3,(H,26,27)
InChIKeyJOKFXSHFVAYKMR-UHFFFAOYSA-N
XLogP5.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate
CID 19165925
butyl 4-[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 7926958
butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237131
propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072273
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
butyl 4-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]amino]benzoate
CID 19175460
butyl 4-[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethoxy]benzoate
CID 7984519
butyl 4-[2-[4-(dimethylamino)anilino]-2-oxoethoxy]benzoate
CID 7762125
propyl 4-[[2-(4-hexoxyanilino)acetyl]amino]benzoate
CID 54820609
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191626

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The IUPAC name of hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate (CID 19172754) is hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate is CCCCCCOC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)c(C)c2)cc1.
What is the InChIKey of hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
The InChIKey is JOKFXSHFVAYKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-5-6-7-8-15-29-25(28)20-9-11-21(12-10-20)26-24(27)17-30-22-13-14-23(18(2)3)19(4)16-22/h9-14,16,18H,5-8,15,17H2,1-4H3,(H,26,27).
What are the key properties of hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate?
hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate has a molecular weight of 411.54 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19172754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).