dibutyl 3-benzoylindolizine-1,2-dicarboxylate

C25H27NO5 — CID 141260266

IUPACdibutyl 3-benzoylindolizine-1,2-dicarboxylate
SMILESCCCCOC(=O)c1c(C(=O)OCCCC)c2ccccn2c1C(=O)c1ccccc1
InChIInChI=1S/C25H27NO5/c1-3-5-16-30-24(28)20-19-14-10-11-15-26(19)22(21(20)25(29)31-17-6-4-2)23(27)18-12-8-7-9-13-18/h7-15H,3-6,16-17H2,1-2H3
InChIKeyJSCNSQKPMHKYIC-UHFFFAOYSA-N
MW421.49 g/mol
LogP5.08
Rot. Bonds10

About dibutyl 3-benzoylindolizine-1,2-dicarboxylate

dibutyl 3-benzoylindolizine-1,2-dicarboxylate (PubChem CID 141260266) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is dibutyl 3-benzoylindolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedibutyl 3-benzoylindolizine-1,2-dicarboxylate
PubChem CID141260266
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namedibutyl 3-benzoylindolizine-1,2-dicarboxylate
SMILESCCCCOC(=O)c1c(C(=O)OCCCC)c2ccccn2c1C(=O)c1ccccc1
InChIInChI=1S/C25H27NO5/c1-3-5-16-30-24(28)20-19-14-10-11-15-26(19)22(21(20)25(29)31-17-6-4-2)23(27)18-12-8-7-9-13-18/h7-15H,3-6,16-17H2,1-2H3
InChIKeyJSCNSQKPMHKYIC-UHFFFAOYSA-N
XLogP5.08
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(111C)butyl benzoate
CID 11994383
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
1-(1-benzoyl-2-propylindolizin-3-yl)ethanone
CID 71679725
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
CID 72701002
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
methyl 1-benzoyl-2-phenylindolizine-3-carboxylate
CID 23251514
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
pentyl 3-(cyanomethoxy)pyrido[1,2-a]indole-10-carboxylate
CID 66667599

Frequently Asked Questions

What is the IUPAC name of dibutyl 3-benzoylindolizine-1,2-dicarboxylate?
The IUPAC name of dibutyl 3-benzoylindolizine-1,2-dicarboxylate (CID 141260266) is dibutyl 3-benzoylindolizine-1,2-dicarboxylate.
What is the SMILES notation for dibutyl 3-benzoylindolizine-1,2-dicarboxylate?
The canonical SMILES for dibutyl 3-benzoylindolizine-1,2-dicarboxylate is CCCCOC(=O)c1c(C(=O)OCCCC)c2ccccn2c1C(=O)c1ccccc1.
What is the InChIKey of dibutyl 3-benzoylindolizine-1,2-dicarboxylate?
The InChIKey is JSCNSQKPMHKYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-3-5-16-30-24(28)20-19-14-10-11-15-26(19)22(21(20)25(29)31-17-6-4-2)23(27)18-12-8-7-9-13-18/h7-15H,3-6,16-17H2,1-2H3.
What are the key properties of dibutyl 3-benzoylindolizine-1,2-dicarboxylate?
dibutyl 3-benzoylindolizine-1,2-dicarboxylate has a molecular weight of 421.49 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 3-benzoylindolizine-1,2-dicarboxylate is sourced from PubChem (CID 141260266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).