ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate

C17H13F3N2O3 — CID 142432557

IUPACethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]2)[nH]c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C17H13F3N2O3/c1-2-25-16(24)13-14(11-4-3-7-21-11)22-12-8-9(17(18,19)20)5-6-10(12)15(13)23/h3-8,21H,2H2,1H3,(H,22,23)
InChIKeyZVNVLTMSQYMZME-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.72
Rot. Bonds3

About ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate

ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate (PubChem CID 142432557) has the molecular formula C17H13F3N2O3 and a molecular weight of 350.30 g/mol. Its IUPAC name is ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
PubChem CID142432557
Molecular FormulaC17H13F3N2O3
Molecular Weight350.30 g/mol
Exact Mass350.09
IUPAC Nameethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc[nH]2)[nH]c2cc(C(F)(F)F)ccc2c1=O
InChIInChI=1S/C17H13F3N2O3/c1-2-25-16(24)13-14(11-4-3-7-21-11)22-12-8-9(17(18,19)20)5-6-10(12)15(13)23/h3-8,21H,2H2,1H3,(H,22,23)
InChIKeyZVNVLTMSQYMZME-UHFFFAOYSA-N
XLogP3.72
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate (CID 142432557) is ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc[nH]2)[nH]c2cc(C(F)(F)F)ccc2c1=O.
What is the InChIKey of ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
The InChIKey is ZVNVLTMSQYMZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3/c1-2-25-16(24)13-14(11-4-3-7-21-11)22-12-8-9(17(18,19)20)5-6-10(12)15(13)23/h3-8,21H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate?
ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate has a molecular weight of 350.30 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-(1H-pyrrol-2-yl)-7-(trifluoromethyl)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 142432557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).