ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate

C19H12F6N2O3 — CID 44549335

IUPACethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(/C=C/c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C19H12F6N2O3/c1-2-29-17(28)14-9-11(30-27-14)7-6-10-8-15(19(23,24)25)26-16-12(10)4-3-5-13(16)18(20,21)22/h3-9H,2H2,1H3/b7-6+
InChIKeyQTBKMNNLXQBTMO-VOTSOKGWSA-N
MW430.30 g/mol
LogP5.61
Rot. Bonds4

About ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate

ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate (PubChem CID 44549335) has the molecular formula C19H12F6N2O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate
PubChem CID44549335
Molecular FormulaC19H12F6N2O3
Molecular Weight430.30 g/mol
Exact Mass430.08
IUPAC Nameethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(/C=C/c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1
InChIInChI=1S/C19H12F6N2O3/c1-2-29-17(28)14-9-11(30-27-14)7-6-10-8-15(19(23,24)25)26-16-12(10)4-3-5-13(16)18(20,21)22/h3-9H,2H2,1H3/b7-6+
InChIKeyQTBKMNNLXQBTMO-VOTSOKGWSA-N
XLogP5.61
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.30
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate (CID 44549335) is ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(/C=C/c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)on1.
What is the InChIKey of ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is QTBKMNNLXQBTMO-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H12F6N2O3/c1-2-29-17(28)14-9-11(30-27-14)7-6-10-8-15(19(23,24)25)26-16-12(10)4-3-5-13(16)18(20,21)22/h3-9H,2H2,1H3/b7-6+.
What are the key properties of ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate?
ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 430.30 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44549335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).