4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid

C26H20Cl2FNO3 — CID 155199606

IUPAC4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid
SMILESCC(C)Cc1ccn2c(C(=O)c3c(Cl)cccc3Cl)c(F)c(-c3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C26H20Cl2FNO3/c1-14(2)12-15-10-11-30-20(13-15)21(16-6-8-17(9-7-16)26(32)33)23(29)24(30)25(31)22-18(27)4-3-5-19(22)28/h3-11,13-14H,12H2,1-2H3,(H,32,33)
InChIKeyUGQHDDXCGFBZML-UHFFFAOYSA-N
MW484.35 g/mol
LogP7.18
Rot. Bonds6

About 4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid

4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid (PubChem CID 155199606) has the molecular formula C26H20Cl2FNO3 and a molecular weight of 484.35 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid
PubChem CID155199606
Molecular FormulaC26H20Cl2FNO3
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid
SMILESCC(C)Cc1ccn2c(C(=O)c3c(Cl)cccc3Cl)c(F)c(-c3ccc(C(=O)O)cc3)c2c1
InChIInChI=1S/C26H20Cl2FNO3/c1-14(2)12-15-10-11-30-20(13-15)21(16-6-8-17(9-7-16)26(32)33)23(29)24(30)25(31)22-18(27)4-3-5-19(22)28/h3-11,13-14H,12H2,1-2H3,(H,32,33)
InChIKeyUGQHDDXCGFBZML-UHFFFAOYSA-N
XLogP7.18
TPSA58.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.35
LogP ≤ 57.18
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-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid (CID 155199606) is 4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid is CC(C)Cc1ccn2c(C(=O)c3c(Cl)cccc3Cl)c(F)c(-c3ccc(C(=O)O)cc3)c2c1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid?
The InChIKey is UGQHDDXCGFBZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FNO3/c1-14(2)12-15-10-11-30-20(13-15)21(16-6-8-17(9-7-16)26(32)33)23(29)24(30)25(31)22-18(27)4-3-5-19(22)28/h3-11,13-14H,12H2,1-2H3,(H,32,33).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid?
4-[3-(2,6-dichlorobenzoyl)-2-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid has a molecular weight of 484.35 g/mol, XLogP of 7.18, 6 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-fluoro-7-(2-methylpropyl)indolizin-1-yl]benzoic acid is sourced from PubChem (CID 155199606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).