4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid

C29H28N2O5 — CID 10648564

IUPAC4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C29H28N2O5/c1-2-21-23(18-20-12-6-7-13-22(20)19-10-4-3-5-11-19)31-16-8-14-24(36-17-9-15-25(32)33)27(31)26(21)28(34)29(30)35/h3-8,10-14,16H,2,9,15,17-18H2,1H3,(H2,30,35)(H,32,33)
InChIKeyOLMCVWJIZWLPLT-UHFFFAOYSA-N
MW484.55 g/mol
LogP4.67
Rot. Bonds11

About 4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid

4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid (PubChem CID 10648564) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid
PubChem CID10648564
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C29H28N2O5/c1-2-21-23(18-20-12-6-7-13-22(20)19-10-4-3-5-11-19)31-16-8-14-24(36-17-9-15-25(32)33)27(31)26(21)28(34)29(30)35/h3-8,10-14,16H,2,9,15,17-18H2,1H3,(H2,30,35)(H,32,33)
InChIKeyOLMCVWJIZWLPLT-UHFFFAOYSA-N
XLogP4.67
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.67
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-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid?
The IUPAC name of 4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid (CID 10648564) is 4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid.
What is the SMILES notation for 4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid?
The canonical SMILES for 4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid is CCc1c(C(=O)C(N)=O)c2c(OCCCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid?
The InChIKey is OLMCVWJIZWLPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-2-21-23(18-20-12-6-7-13-22(20)19-10-4-3-5-11-19)31-16-8-14-24(36-17-9-15-25(32)33)27(31)26(21)28(34)29(30)35/h3-8,10-14,16H,2,9,15,17-18H2,1H3,(H2,30,35)(H,32,33).
What are the key properties of 4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid?
4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid has a molecular weight of 484.55 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxybutanoic acid is sourced from PubChem (CID 10648564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).