ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione

C28H22F3N2O6- — CID 86741074

IUPACethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione
SMILESCC[O-].COc1cc(N2C(=O)c3ccccc3C2=O)c2[nH]c(=O)cc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H17F3N2O5.C2H5O/c1-13-10-20(32)30-22-18(31-24(33)16-8-3-4-9-17(16)25(31)34)12-19(35-2)23(21(13)22)36-15-7-5-6-14(11-15)26(27,28)29;1-2-3/h3-12H,1-2H3,(H,30,32);2H2,1H3/q;-1
InChIKeyGTFJUAYLEPFDSS-UHFFFAOYSA-N
MW539.49 g/mol
LogP4.82
Rot. Bonds4

About ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione

ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione (PubChem CID 86741074) has the molecular formula C28H22F3N2O6- and a molecular weight of 539.49 g/mol. Its IUPAC name is ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

Compound Nameethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione
PubChem CID86741074
Molecular FormulaC28H22F3N2O6-
Molecular Weight539.49 g/mol
Exact Mass539.14
IUPAC Nameethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione
SMILESCC[O-].COc1cc(N2C(=O)c3ccccc3C2=O)c2[nH]c(=O)cc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H17F3N2O5.C2H5O/c1-13-10-20(32)30-22-18(31-24(33)16-8-3-4-9-17(16)25(31)34)12-19(35-2)23(21(13)22)36-15-7-5-6-14(11-15)26(27,28)29;1-2-3/h3-12H,1-2H3,(H,30,32);2H2,1H3/q;-1
InChIKeyGTFJUAYLEPFDSS-UHFFFAOYSA-N
XLogP4.82
TPSA111.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione?
The IUPAC name of ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione (CID 86741074) is ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione.
What is the SMILES notation for ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione?
The canonical SMILES for ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione is CC[O-].COc1cc(N2C(=O)c3ccccc3C2=O)c2[nH]c(=O)cc(C)c2c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione?
The InChIKey is GTFJUAYLEPFDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O5.C2H5O/c1-13-10-20(32)30-22-18(31-24(33)16-8-3-4-9-17(16)25(31)34)12-19(35-2)23(21(13)22)36-15-7-5-6-14(11-15)26(27,28)29;1-2-3/h3-12H,1-2H3,(H,30,32);2H2,1H3/q;-1.
What are the key properties of ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione?
ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 539.49 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanolate;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 86741074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).