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

C23H15ClF6N2O3 — CID 134433935

IUPACmethyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C23H15ClF6N2O3/c1-34-20(33)18-7-6-17(32-8-2-3-19(18)32)5-4-16-12-21(35-31-16,23(28,29)30)13-9-14(22(25,26)27)11-15(24)10-13/h2-11H,12H2,1H3/b5-4+
InChIKeyLSRKPGFPQIOQHA-SNAWJCMRSA-N
MW516.83 g/mol
LogP6.65
Rot. Bonds4

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

methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate (PubChem CID 134433935) has the molecular formula C23H15ClF6N2O3 and a molecular weight of 516.83 g/mol. Its IUPAC name is methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate
PubChem CID134433935
Molecular FormulaC23H15ClF6N2O3
Molecular Weight516.83 g/mol
Exact Mass516.07
IUPAC Namemethyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)n2cccc12
InChIInChI=1S/C23H15ClF6N2O3/c1-34-20(33)18-7-6-17(32-8-2-3-19(18)32)5-4-16-12-21(35-31-16,23(28,29)30)13-9-14(22(25,26)27)11-15(24)10-13/h2-11H,12H2,1H3/b5-4+
InChIKeyLSRKPGFPQIOQHA-SNAWJCMRSA-N
XLogP6.65
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.83
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate?
The IUPAC name of methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate (CID 134433935) is methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate is COC(=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 methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate?
The InChIKey is LSRKPGFPQIOQHA-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H15ClF6N2O3/c1-34-20(33)18-7-6-17(32-8-2-3-19(18)32)5-4-16-12-21(35-31-16,23(28,29)30)13-9-14(22(25,26)27)11-15(24)10-13/h2-11H,12H2,1H3/b5-4+.
What are the key properties of methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate?
methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate has a molecular weight of 516.83 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]ethenyl]indolizine-8-carboxylate is sourced from PubChem (CID 134433935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).