4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid

C22H12Cl2FNO3 — CID 121472876

IUPAC4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(=O)c3c(Cl)cccc3Cl)n3cccc(F)c23)cc1
InChIInChI=1S/C22H12Cl2FNO3/c23-15-3-1-4-16(24)19(15)21(27)18-11-14(20-17(25)5-2-10-26(18)20)12-6-8-13(9-7-12)22(28)29/h1-11H,(H,28,29)
InChIKeyPKGWXLDRQHMZOH-UHFFFAOYSA-N
MW428.25 g/mol
LogP5.98
Rot. Bonds4

About 4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid

4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid (PubChem CID 121472876) has the molecular formula C22H12Cl2FNO3 and a molecular weight of 428.25 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid
PubChem CID121472876
Molecular FormulaC22H12Cl2FNO3
Molecular Weight428.25 g/mol
Exact Mass427.02
IUPAC Name4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(C(=O)c3c(Cl)cccc3Cl)n3cccc(F)c23)cc1
InChIInChI=1S/C22H12Cl2FNO3/c23-15-3-1-4-16(24)19(15)21(27)18-11-14(20-17(25)5-2-10-26(18)20)12-6-8-13(9-7-12)22(28)29/h1-11H,(H,28,29)
InChIKeyPKGWXLDRQHMZOH-UHFFFAOYSA-N
XLogP5.98
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.25
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid (CID 121472876) is 4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid is O=C(O)c1ccc(-c2cc(C(=O)c3c(Cl)cccc3Cl)n3cccc(F)c23)cc1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid?
The InChIKey is PKGWXLDRQHMZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2FNO3/c23-15-3-1-4-16(24)19(15)21(27)18-11-14(20-17(25)5-2-10-26(18)20)12-6-8-13(9-7-12)22(28)29/h1-11H,(H,28,29).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid?
4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid has a molecular weight of 428.25 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorobenzoyl)-8-fluoroindolizin-1-yl]benzoic acid is sourced from PubChem (CID 121472876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).