4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid

C23H24N2O5 — CID 10740206

IUPAC4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid
SMILESCCc1c(C(=O)C(N)=O)c2cc(OCCCC(=O)O)ccn2c1Cc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-2-17-18(13-15-7-4-3-5-8-15)25-11-10-16(30-12-6-9-20(26)27)14-19(25)21(17)22(28)23(24)29/h3-5,7-8,10-11,14H,2,6,9,12-13H2,1H3,(H2,24,29)(H,26,27)
InChIKeyBNOLULAOIMKFFY-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.00
Rot. Bonds10

About 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid

4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid (PubChem CID 10740206) 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-7-yl)oxybutanoic acid.

Molecular Properties

Compound Name4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid
PubChem CID10740206
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid
SMILESCCc1c(C(=O)C(N)=O)c2cc(OCCCC(=O)O)ccn2c1Cc1ccccc1
InChIInChI=1S/C23H24N2O5/c1-2-17-18(13-15-7-4-3-5-8-15)25-11-10-16(30-12-6-9-20(26)27)14-19(25)21(17)22(28)23(24)29/h3-5,7-8,10-11,14H,2,6,9,12-13H2,1H3,(H2,24,29)(H,26,27)
InChIKeyBNOLULAOIMKFFY-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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Related Compounds

4-(3-benzyl-2-ethyl-1-oxamoylindolizin-8-yl)oxybutanoic acid
CID 20592756
2-[2-ethyl-3-(naphthalen-2-ylmethyl)-8-phenylmethoxyindolizin-1-yl]-2-oxoacetamide
CID 10576018
2-[8-carbamoyl-7-ethyl-3-methyl-6-[(4-phenylphenyl)methyl]pyrrolo[1,2-a]pyrazin-1-yl]oxyacetic acid
CID 10160635
4-(3-ethylphenoxy)butanamide
CID 82040637
2-[3-benzyl-8-(ethylamino)-2-methylindolizin-1-yl]-2-oxoacetamide
CID 59074957
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
2-[3-[(3-chlorophenyl)methyl]-2-ethyl-8-(2H-tetrazol-5-ylmethoxy)indolizin-1-yl]-2-oxoacetamide
CID 10531659
2-(6-benzyl-3,7-dimethyl-8-oxamoylpyrrolo[1,2-a]pyrazin-1-yl)oxyacetic acid
CID 22449258
6-(3,5-diphenylphenoxy)hexanoic acid
CID 18987245
2-[2-ethyl-1-oxamoyl-3-[(3-thiophen-2-ylthiophen-2-yl)methyl]indolizin-8-yl]oxyacetic acid
CID 11798508
4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methyl-2,3-dihydroindol-5-yl]oxy]butanoic acid
CID 70918056
4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid
CID 146135655

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid?
The IUPAC name of 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid (CID 10740206) is 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid.
What is the SMILES notation for 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid?
The canonical SMILES for 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid is CCc1c(C(=O)C(N)=O)c2cc(OCCCC(=O)O)ccn2c1Cc1ccccc1.
What is the InChIKey of 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid?
The InChIKey is BNOLULAOIMKFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-17-18(13-15-7-4-3-5-8-15)25-11-10-16(30-12-6-9-20(26)27)14-19(25)21(17)22(28)23(24)29/h3-5,7-8,10-11,14H,2,6,9,12-13H2,1H3,(H2,24,29)(H,26,27).
What are the key properties of 4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-yl)oxybutanoic acid?
4-(3-benzyl-2-ethyl-1-oxamoylindolizin-7-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-7-yl)oxybutanoic acid is sourced from PubChem (CID 10740206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).