propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate

C18H24ClNO4 — CID 3078716

IUPACpropyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate
SMILESCCCOC(=O)CCc1cc(Cl)ccc1C(=O)CCCNC(C)=O
InChIInChI=1S/C18H24ClNO4/c1-3-11-24-18(23)9-6-14-12-15(19)7-8-16(14)17(22)5-4-10-20-13(2)21/h7-8,12H,3-6,9-11H2,1-2H3,(H,20,21)
InChIKeyDBJNWEHUGSQAAO-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.32
Rot. Bonds10

About propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate

propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate (PubChem CID 3078716) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate.

Molecular Properties

Compound Namepropyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate
PubChem CID3078716
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Namepropyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate
SMILESCCCOC(=O)CCc1cc(Cl)ccc1C(=O)CCCNC(C)=O
InChIInChI=1S/C18H24ClNO4/c1-3-11-24-18(23)9-6-14-12-15(19)7-8-16(14)17(22)5-4-10-20-13(2)21/h7-8,12H,3-6,9-11H2,1-2H3,(H,20,21)
InChIKeyDBJNWEHUGSQAAO-UHFFFAOYSA-N
XLogP3.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate?
The IUPAC name of propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate (CID 3078716) is propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate.
What is the SMILES notation for propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate?
The canonical SMILES for propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate is CCCOC(=O)CCc1cc(Cl)ccc1C(=O)CCCNC(C)=O.
What is the InChIKey of propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate?
The InChIKey is DBJNWEHUGSQAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-3-11-24-18(23)9-6-14-12-15(19)7-8-16(14)17(22)5-4-10-20-13(2)21/h7-8,12H,3-6,9-11H2,1-2H3,(H,20,21).
What are the key properties of propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate?
propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate has a molecular weight of 353.85 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate is sourced from PubChem (CID 3078716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).