propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate

C24H31NO4 — CID 19173583

IUPACpropyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H31NO4/c1-5-16-29-23(27)18-8-12-20(13-9-18)25-22(26)7-6-17-28-21-14-10-19(11-15-21)24(2,3)4/h8-15H,5-7,16-17H2,1-4H3,(H,25,26)
InChIKeyUDTUARSESBYDBV-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.35
Rot. Bonds9

About propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate

propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate (PubChem CID 19173583) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
PubChem CID19173583
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namepropyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H31NO4/c1-5-16-29-23(27)18-8-12-20(13-9-18)25-22(26)7-6-17-28-21-14-10-19(11-15-21)24(2,3)4/h8-15H,5-7,16-17H2,1-4H3,(H,25,26)
InChIKeyUDTUARSESBYDBV-UHFFFAOYSA-N
XLogP5.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.35
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

methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate
CID 19237060
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
propyl 4-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802763
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
ethyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3274519
propyl 4-(5-chloropentanoylamino)benzoate
CID 43167866
2-(4-tert-butylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4945067

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate?
The IUPAC name of propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate (CID 19173583) is propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate?
The canonical SMILES for propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate?
The InChIKey is UDTUARSESBYDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-16-29-23(27)18-8-12-20(13-9-18)25-22(26)7-6-17-28-21-14-10-19(11-15-21)24(2,3)4/h8-15H,5-7,16-17H2,1-4H3,(H,25,26).
What are the key properties of propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate?
propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19173583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).