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

C22H13ClF6N2O3 — CID 142327240

IUPAC5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid
SMILESO=C(O)c1ccc(C=CC2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C22H13ClF6N2O3/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/h1-10H,11H2,(H,32,33)
InChIKeyGWMKPDQAUHVZNW-UHFFFAOYSA-N
MW502.80 g/mol
LogP6.56
Rot. Bonds4

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

5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid (PubChem CID 142327240) has the molecular formula C22H13ClF6N2O3 and a molecular weight of 502.80 g/mol. Its IUPAC name is 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid.

Molecular Properties

Compound Name5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid
PubChem CID142327240
Molecular FormulaC22H13ClF6N2O3
Molecular Weight502.80 g/mol
Exact Mass502.05
IUPAC Name5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid
SMILESO=C(O)c1ccc(C=CC2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C22H13ClF6N2O3/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/h1-10H,11H2,(H,32,33)
InChIKeyGWMKPDQAUHVZNW-UHFFFAOYSA-N
XLogP6.56
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.80
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid?
The IUPAC name of 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid (CID 142327240) is 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid.
What is the SMILES notation for 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid?
The canonical SMILES for 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid is O=C(O)c1ccc(C=CC2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12.
What is the InChIKey of 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid?
The InChIKey is GWMKPDQAUHVZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF6N2O3/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/h1-10H,11H2,(H,32,33).
What are the key properties of 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid?
5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid has a molecular weight of 502.80 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylic acid is sourced from PubChem (CID 142327240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).