5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane

C24H19ClF6N2O3 — CID 142327248

IUPAC5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane
SMILESCC.O=C(O)c1ccc(/C=C/C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C22H13ClF6N2O3.C2H6/c23-14-9-12(8-13(10-14)21(24,25)26)20(22(27,28)29)11-15(30-34-20)3-4-16-5-6-17(19(32)33)18-2-1-7-31(16)18;1-2/h1-10H,11H2,(H,32,33);1-2H3/b4-3+;
InChIKeyZOILVGWJVUUZSD-BJILWQEISA-N
MW532.87 g/mol
LogP7.58
Rot. Bonds4

About 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane

5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane (PubChem CID 142327248) has the molecular formula C24H19ClF6N2O3 and a molecular weight of 532.87 g/mol. Its IUPAC name is 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane.

Molecular Properties

Compound Name5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane
PubChem CID142327248
Molecular FormulaC24H19ClF6N2O3
Molecular Weight532.87 g/mol
Exact Mass532.10
IUPAC Name5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane
SMILESCC.O=C(O)c1ccc(/C=C/C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C22H13ClF6N2O3.C2H6/c23-14-9-12(8-13(10-14)21(24,25)26)20(22(27,28)29)11-15(30-34-20)3-4-16-5-6-17(19(32)33)18-2-1-7-31(16)18;1-2/h1-10H,11H2,(H,32,33);1-2H3/b4-3+;
InChIKeyZOILVGWJVUUZSD-BJILWQEISA-N
XLogP7.58
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.87
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Cyclohexyl-2-phenylindolizine-6-carboxylic acid
CID 16072892
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]benzoic acid
CID 121470706
US9861612, Comparator 1
CID 121470709
4-[3-(2-Chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155519864
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid
CID 155554052
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155564665
2-(4-chlorophenyl)indolizine-1-carboxylic Acid
CID 1491132
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-7-fluoro-1H-indol-1-yl]-3-fluoro-benzoic acid
CID 121470705
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]-7-methylindol-1-yl]benzoic acid
CID 132017304
2-Phenylindolizine-6-carboxylic acid
CID 5272716
4-[3-(2,6-Dichlorobenzoyl)indol-1-yl]-3-(trifluoromethyl)benzoic acid
CID 155560987
6-[8-[[1-Tert-butyl-3-(3-chloro-4-fluorophenyl)pyrazol-4-yl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-3-yl]pyridine-3-carboxylic acid
CID 54765118

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane?
The IUPAC name of 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane (CID 142327248) is 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane.
What is the SMILES notation for 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane?
The canonical SMILES for 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane is CC.O=C(O)c1ccc(/C=C/C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12.
What is the InChIKey of 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane?
The InChIKey is ZOILVGWJVUUZSD-BJILWQEISA-N. The full InChI is InChI=1S/C22H13ClF6N2O3.C2H6/c23-14-9-12(8-13(10-14)21(24,25)26)20(22(27,28)29)11-15(30-34-20)3-4-16-5-6-17(19(32)33)18-2-1-7-31(16)18;1-2/h1-10H,11H2,(H,32,33);1-2H3/b4-3+;.
What are the key properties of 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane?
5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane has a molecular weight of 532.87 g/mol, XLogP of 7.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid;ethane is sourced from PubChem (CID 142327248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).