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

C17H22ClNO4 — CID 3078719

IUPACethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(Cl)ccc1C(=O)CCCNC(C)=O
InChIInChI=1S/C17H22ClNO4/c1-3-23-17(22)9-6-13-11-14(18)7-8-15(13)16(21)5-4-10-19-12(2)20/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyKLHGVVMGPFOGGO-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.93
Rot. Bonds9

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

ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate (PubChem CID 3078719) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate
PubChem CID3078719
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Nameethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(Cl)ccc1C(=O)CCCNC(C)=O
InChIInChI=1S/C17H22ClNO4/c1-3-23-17(22)9-6-13-11-14(18)7-8-15(13)16(21)5-4-10-19-12(2)20/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyKLHGVVMGPFOGGO-UHFFFAOYSA-N
XLogP2.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.93
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 ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate?
The IUPAC name of ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate (CID 3078719) is ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate?
The canonical SMILES for ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate is CCOC(=O)CCc1cc(Cl)ccc1C(=O)CCCNC(C)=O.
What is the InChIKey of ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate?
The InChIKey is KLHGVVMGPFOGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-3-23-17(22)9-6-13-11-14(18)7-8-15(13)16(21)5-4-10-19-12(2)20/h7-8,11H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate?
ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate has a molecular weight of 339.82 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(4-acetamidobutanoyl)-5-chlorophenyl]propanoate is sourced from PubChem (CID 3078719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).