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

C28H23F3N2O6 — CID 70455713

IUPACethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione
SMILESCCO.COc1cc(N2C(=O)c3ccccc3C2=O)c2[nH]c(=O)cc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H17F3N2O5.C2H6O/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);3H,2H2,1H3
InChIKeyPUOQSZWTCCJFJB-UHFFFAOYSA-N
MW540.49 g/mol
LogP5.46
Rot. Bonds4

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

ethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione (PubChem CID 70455713) has the molecular formula C28H23F3N2O6 and a molecular weight of 540.49 g/mol. Its IUPAC name is ethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

Compound Nameethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione
PubChem CID70455713
Molecular FormulaC28H23F3N2O6
Molecular Weight540.49 g/mol
Exact Mass540.15
IUPAC Nameethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione
SMILESCCO.COc1cc(N2C(=O)c3ccccc3C2=O)c2[nH]c(=O)cc(C)c2c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H17F3N2O5.C2H6O/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);3H,2H2,1H3
InChIKeyPUOQSZWTCCJFJB-UHFFFAOYSA-N
XLogP5.46
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 55.46
H-Bond Donors ≤ 52
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 ethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione?
The IUPAC name of ethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione (CID 70455713) is ethanol;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 ethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione?
The canonical SMILES for ethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione is CCO.COc1cc(N2C(=O)c3ccccc3C2=O)c2[nH]c(=O)cc(C)c2c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione?
The InChIKey is PUOQSZWTCCJFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O5.C2H6O/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);3H,2H2,1H3.
What are the key properties of ethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione?
ethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 540.49 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-[6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]-1H-quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 70455713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).