3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid

C21H12F7NO5 — CID 141459299

IUPAC3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid
SMILESCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)c2ccccc2)n2ccc(C(=O)O)cc12
InChIInChI=1S/C21H12F7NO5/c1-34-18(33)13-12-9-11(17(31)32)7-8-29(12)15(16(30)10-5-3-2-4-6-10)14(13)19(22,23)20(24,25)21(26,27)28/h2-9H,1H3,(H,31,32)
InChIKeyQTTGBZVWZGPKSL-UHFFFAOYSA-N
MW491.32 g/mol
LogP4.94
Rot. Bonds6

About 3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid

3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid (PubChem CID 141459299) has the molecular formula C21H12F7NO5 and a molecular weight of 491.32 g/mol. Its IUPAC name is 3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid.

Molecular Properties

Compound Name3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid
PubChem CID141459299
Molecular FormulaC21H12F7NO5
Molecular Weight491.32 g/mol
Exact Mass491.06
IUPAC Name3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid
SMILESCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)c2ccccc2)n2ccc(C(=O)O)cc12
InChIInChI=1S/C21H12F7NO5/c1-34-18(33)13-12-9-11(17(31)32)7-8-29(12)15(16(30)10-5-3-2-4-6-10)14(13)19(22,23)20(24,25)21(26,27)28/h2-9H,1H3,(H,31,32)
InChIKeyQTTGBZVWZGPKSL-UHFFFAOYSA-N
XLogP4.94
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid?
The IUPAC name of 3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid (CID 141459299) is 3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid.
What is the SMILES notation for 3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid?
The canonical SMILES for 3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid is COC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)c2ccccc2)n2ccc(C(=O)O)cc12.
What is the InChIKey of 3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid?
The InChIKey is QTTGBZVWZGPKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F7NO5/c1-34-18(33)13-12-9-11(17(31)32)7-8-29(12)15(16(30)10-5-3-2-4-6-10)14(13)19(22,23)20(24,25)21(26,27)28/h2-9H,1H3,(H,31,32).
What are the key properties of 3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid?
3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid has a molecular weight of 491.32 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-methoxycarbonylindolizine-7-carboxylic acid is sourced from PubChem (CID 141459299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).