4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid

C24H15Cl2F2NO3 — CID 155182718

IUPAC4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2c(F)c(C(=O)c3c(Cl)ccc(F)c3Cl)n3ccccc23)ccc1C(=O)O
InChIInChI=1S/C24H15Cl2F2NO3/c1-2-12-11-13(6-7-14(12)24(31)32)18-17-5-3-4-10-29(17)22(21(18)28)23(30)19-15(25)8-9-16(27)20(19)26/h3-11H,2H2,1H3,(H,31,32)
InChIKeyNYYLRJPNUZBHEQ-UHFFFAOYSA-N
MW474.29 g/mol
LogP6.68
Rot. Bonds5

About 4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid

4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid (PubChem CID 155182718) has the molecular formula C24H15Cl2F2NO3 and a molecular weight of 474.29 g/mol. Its IUPAC name is 4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid
PubChem CID155182718
Molecular FormulaC24H15Cl2F2NO3
Molecular Weight474.29 g/mol
Exact Mass473.04
IUPAC Name4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2c(F)c(C(=O)c3c(Cl)ccc(F)c3Cl)n3ccccc23)ccc1C(=O)O
InChIInChI=1S/C24H15Cl2F2NO3/c1-2-12-11-13(6-7-14(12)24(31)32)18-17-5-3-4-10-29(17)22(21(18)28)23(30)19-15(25)8-9-16(27)20(19)26/h3-11H,2H2,1H3,(H,31,32)
InChIKeyNYYLRJPNUZBHEQ-UHFFFAOYSA-N
XLogP6.68
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.29
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid?
The IUPAC name of 4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid (CID 155182718) is 4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid?
The canonical SMILES for 4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid is CCc1cc(-c2c(F)c(C(=O)c3c(Cl)ccc(F)c3Cl)n3ccccc23)ccc1C(=O)O.
What is the InChIKey of 4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid?
The InChIKey is NYYLRJPNUZBHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F2NO3/c1-2-12-11-13(6-7-14(12)24(31)32)18-17-5-3-4-10-29(17)22(21(18)28)23(30)19-15(25)8-9-16(27)20(19)26/h3-11H,2H2,1H3,(H,31,32).
What are the key properties of 4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid?
4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid has a molecular weight of 474.29 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichloro-3-fluorobenzoyl)-2-fluoroindolizin-1-yl]-2-ethylbenzoic acid is sourced from PubChem (CID 155182718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).