4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid

C23H14Cl2FNO3 — CID 121472785

IUPAC4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2F)c2ccccn2c1C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H14Cl2FNO3/c1-12-19(14-9-8-13(23(29)30)11-17(14)26)18-7-2-3-10-27(18)21(12)22(28)20-15(24)5-4-6-16(20)25/h2-11H,1H3,(H,29,30)
InChIKeyKNMPVYAUXGDCCD-UHFFFAOYSA-N
MW442.27 g/mol
LogP6.29
Rot. Bonds4

About 4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid

4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid (PubChem CID 121472785) has the molecular formula C23H14Cl2FNO3 and a molecular weight of 442.27 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid
PubChem CID121472785
Molecular FormulaC23H14Cl2FNO3
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Name4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid
SMILESCc1c(-c2ccc(C(=O)O)cc2F)c2ccccn2c1C(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H14Cl2FNO3/c1-12-19(14-9-8-13(23(29)30)11-17(14)26)18-7-2-3-10-27(18)21(12)22(28)20-15(24)5-4-6-16(20)25/h2-11H,1H3,(H,29,30)
InChIKeyKNMPVYAUXGDCCD-UHFFFAOYSA-N
XLogP6.29
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 56.29
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)-2-methylindolizin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid (CID 121472785) is 4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid is Cc1c(-c2ccc(C(=O)O)cc2F)c2ccccn2c1C(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid?
The InChIKey is KNMPVYAUXGDCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FNO3/c1-12-19(14-9-8-13(23(29)30)11-17(14)26)18-7-2-3-10-27(18)21(12)22(28)20-15(24)5-4-6-16(20)25/h2-11H,1H3,(H,29,30).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid?
4-[3-(2,6-dichlorobenzoyl)-2-methylindolizin-1-yl]-3-fluorobenzoic acid has a molecular weight of 442.27 g/mol, XLogP of 6.29, 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)-2-methylindolizin-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 121472785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).