ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate

C20H14F6N2O3 — CID 44572602

IUPACethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)n1
InChIInChI=1S/C20H14F6N2O3/c1-2-30-18(29)14-8-3-5-11(27-14)10-31-15-9-16(20(24,25)26)28-17-12(15)6-4-7-13(17)19(21,22)23/h3-9H,2,10H2,1H3
InChIKeyKVHHFQHQIALMSP-UHFFFAOYSA-N
MW444.33 g/mol
LogP5.42
Rot. Bonds5

About ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate

ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate (PubChem CID 44572602) has the molecular formula C20H14F6N2O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate
PubChem CID44572602
Molecular FormulaC20H14F6N2O3
Molecular Weight444.33 g/mol
Exact Mass444.09
IUPAC Nameethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)n1
InChIInChI=1S/C20H14F6N2O3/c1-2-30-18(29)14-8-3-5-11(27-14)10-31-15-9-16(20(24,25)26)28-17-12(15)6-4-7-13(17)19(21,22)23/h3-9H,2,10H2,1H3
InChIKeyKVHHFQHQIALMSP-UHFFFAOYSA-N
XLogP5.42
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate (CID 44572602) is ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(COc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)n1.
What is the InChIKey of ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate?
The InChIKey is KVHHFQHQIALMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N2O3/c1-2-30-18(29)14-8-3-5-11(27-14)10-31-15-9-16(20(24,25)26)28-17-12(15)6-4-7-13(17)19(21,22)23/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate?
ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate has a molecular weight of 444.33 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2,8-bis(trifluoromethyl)quinolin-4-yl]oxymethyl]pyridine-2-carboxylate is sourced from PubChem (CID 44572602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).