propyl 4-(5-chloropentanoylamino)benzoate

C15H20ClNO3 — CID 43167866

IUPACpropyl 4-(5-chloropentanoylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CCCCCl)cc1
InChIInChI=1S/C15H20ClNO3/c1-2-11-20-15(19)12-6-8-13(9-7-12)17-14(18)5-3-4-10-16/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyQQHYUYMQKSPQMO-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.60
Rot. Bonds8

About propyl 4-(5-chloropentanoylamino)benzoate

propyl 4-(5-chloropentanoylamino)benzoate (PubChem CID 43167866) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is propyl 4-(5-chloropentanoylamino)benzoate.

Molecular Properties

Compound Namepropyl 4-(5-chloropentanoylamino)benzoate
PubChem CID43167866
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Namepropyl 4-(5-chloropentanoylamino)benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)CCCCCl)cc1
InChIInChI=1S/C15H20ClNO3/c1-2-11-20-15(19)12-6-8-13(9-7-12)17-14(18)5-3-4-10-16/h6-9H,2-5,10-11H2,1H3,(H,17,18)
InChIKeyQQHYUYMQKSPQMO-UHFFFAOYSA-N
XLogP3.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
butyl 4-(decanoylamino)benzoate
CID 3404776
propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173583
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
propyl 4-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802763
propyl 4-[3-(4-chlorophenyl)propanoylamino]benzoate
CID 19220847
propyl 4-[[2-(methylamino)acetyl]amino]benzoate
CID 54821114
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
propyl 4-[4-(2-bromo-4-methylphenoxy)butanoylamino]benzoate
CID 19201851

Frequently Asked Questions

What is the IUPAC name of propyl 4-(5-chloropentanoylamino)benzoate?
The IUPAC name of propyl 4-(5-chloropentanoylamino)benzoate (CID 43167866) is propyl 4-(5-chloropentanoylamino)benzoate.
What is the SMILES notation for propyl 4-(5-chloropentanoylamino)benzoate?
The canonical SMILES for propyl 4-(5-chloropentanoylamino)benzoate is CCCOC(=O)c1ccc(NC(=O)CCCCCl)cc1.
What is the InChIKey of propyl 4-(5-chloropentanoylamino)benzoate?
The InChIKey is QQHYUYMQKSPQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-2-11-20-15(19)12-6-8-13(9-7-12)17-14(18)5-3-4-10-16/h6-9H,2-5,10-11H2,1H3,(H,17,18).
What are the key properties of propyl 4-(5-chloropentanoylamino)benzoate?
propyl 4-(5-chloropentanoylamino)benzoate has a molecular weight of 297.78 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(5-chloropentanoylamino)benzoate is sourced from PubChem (CID 43167866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).