2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate

C30H28N2O6 — CID 18771215

IUPAC2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C30H28N2O6/c1-3-22-24(16-21-12-7-8-13-23(21)20-10-5-4-6-11-20)32-15-9-14-25(28(32)27(22)29(35)30(31)36)37-18-26(34)38-17-19(2)33/h4-15H,3,16-18H2,1-2H3,(H2,31,36)
InChIKeyPTNAIDJQEOFHCI-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.94
Rot. Bonds11

About 2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate

2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate (PubChem CID 18771215) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate.

Molecular Properties

Compound Name2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate
PubChem CID18771215
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C30H28N2O6/c1-3-22-24(16-21-12-7-8-13-23(21)20-10-5-4-6-11-20)32-15-9-14-25(28(32)27(22)29(35)30(31)36)37-18-26(34)38-17-19(2)33/h4-15H,3,16-18H2,1-2H3,(H2,31,36)
InChIKeyPTNAIDJQEOFHCI-UHFFFAOYSA-N
XLogP3.94
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate?
The IUPAC name of 2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate (CID 18771215) is 2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate.
What is the SMILES notation for 2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate?
The canonical SMILES for 2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OCC(C)=O)cccn2c1Cc1ccccc1-c1ccccc1.
What is the InChIKey of 2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate?
The InChIKey is PTNAIDJQEOFHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-3-22-24(16-21-12-7-8-13-23(21)20-10-5-4-6-11-20)32-15-9-14-25(28(32)27(22)29(35)30(31)36)37-18-26(34)38-17-19(2)33/h4-15H,3,16-18H2,1-2H3,(H2,31,36).
What are the key properties of 2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate?
2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate has a molecular weight of 512.56 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-[2-ethyl-1-oxamoyl-3-[(2-phenylphenyl)methyl]indolizin-8-yl]oxyacetate is sourced from PubChem (CID 18771215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).