4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid

C23H24N2O5 — CID 20592756

IUPAC4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccn2c1Cc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-2-16-17(14-15-8-4-3-5-9-15)25-12-6-10-18(30-13-7-11-19(26)27)21(25)20(16)22(28)23(24)29/h3-6,8-10,12H,2,7,11,13-14H2,1H3,(H2,24,29)(H,26,27)
InChIKeyBYAVCKDYXNESFB-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.00
Rot. Bonds10

About 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid

4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid (PubChem CID 20592756) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid.

Molecular Properties

Compound Name4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid
PubChem CID20592756
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccn2c1Cc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-2-16-17(14-15-8-4-3-5-9-15)25-12-6-10-18(30-13-7-11-19(26)27)21(25)20(16)22(28)23(24)29/h3-6,8-10,12H,2,7,11,13-14H2,1H3,(H2,24,29)(H,26,27)
InChIKeyBYAVCKDYXNESFB-UHFFFAOYSA-N
XLogP3.00
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid?
The IUPAC name of 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid (CID 20592756) is 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid.
What is the SMILES notation for 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid?
The canonical SMILES for 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid is CCc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccn2c1Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid?
The InChIKey is BYAVCKDYXNESFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-16-17(14-15-8-4-3-5-9-15)25-12-6-10-18(30-13-7-11-19(26)27)21(25)20(16)22(28)23(24)29/h3-6,8-10,12H,2,7,11,13-14H2,1H3,(H2,24,29)(H,26,27).
What are the key properties of 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid?
4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid has a molecular weight of 408.45 g/mol, XLogP of 3.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid is sourced from PubChem (CID 20592756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).