diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate

C23H19ClF5NO4 — CID 10962199

IUPACdiethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate
SMILESCCOC(=O)c1ccn2c(-c3ccccc3)c(C(F)C(F)(F)C(F)(F)Cl)c(C(=O)OCC)c2c1
InChIInChI=1S/C23H19ClF5NO4/c1-3-33-20(31)14-10-11-30-15(12-14)16(21(32)34-4-2)17(18(30)13-8-6-5-7-9-13)19(25)22(26,27)23(24,28)29/h5-12,19H,3-4H2,1-2H3
InChIKeyOBSXFZVIDOWGPP-UHFFFAOYSA-N
MW503.85 g/mol
LogP6.44
Rot. Bonds8

About diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate

diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate (PubChem CID 10962199) has the molecular formula C23H19ClF5NO4 and a molecular weight of 503.85 g/mol. Its IUPAC name is diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate
PubChem CID10962199
Molecular FormulaC23H19ClF5NO4
Molecular Weight503.85 g/mol
Exact Mass503.09
IUPAC Namediethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate
SMILESCCOC(=O)c1ccn2c(-c3ccccc3)c(C(F)C(F)(F)C(F)(F)Cl)c(C(=O)OCC)c2c1
InChIInChI=1S/C23H19ClF5NO4/c1-3-33-20(31)14-10-11-30-15(12-14)16(21(32)34-4-2)17(18(30)13-8-6-5-7-9-13)19(25)22(26,27)23(24,28)29/h5-12,19H,3-4H2,1-2H3
InChIKeyOBSXFZVIDOWGPP-UHFFFAOYSA-N
XLogP6.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.85
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate?
The IUPAC name of diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate (CID 10962199) is diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate.
What is the SMILES notation for diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate?
The canonical SMILES for diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate is CCOC(=O)c1ccn2c(-c3ccccc3)c(C(F)C(F)(F)C(F)(F)Cl)c(C(=O)OCC)c2c1.
What is the InChIKey of diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate?
The InChIKey is OBSXFZVIDOWGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF5NO4/c1-3-33-20(31)14-10-11-30-15(12-14)16(21(32)34-4-2)17(18(30)13-8-6-5-7-9-13)19(25)22(26,27)23(24,28)29/h5-12,19H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate?
diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate has a molecular weight of 503.85 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-chloro-1,2,2,3,3-pentafluoropropyl)-3-phenylindolizine-1,7-dicarboxylate is sourced from PubChem (CID 10962199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).