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

C28H21F3N2O6 — CID 70455714

IUPAC2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione
SMILESCOc1cc(N2C(=O)c3ccccc3C2=O)c2c(c(C)cc(=O)n2CCO)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N2O6/c1-15-12-22(35)32(10-11-34)24-20(33-26(36)18-8-3-4-9-19(18)27(33)37)14-21(38-2)25(23(15)24)39-17-7-5-6-16(13-17)28(29,30)31/h3-9,12-14,34H,10-11H2,1-2H3
InChIKeyALLDZFURENSSNS-UHFFFAOYSA-N
MW538.48 g/mol
LogP4.92
Rot. Bonds6

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

2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione (PubChem CID 70455714) has the molecular formula C28H21F3N2O6 and a molecular weight of 538.48 g/mol. Its IUPAC name is 2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione
PubChem CID70455714
Molecular FormulaC28H21F3N2O6
Molecular Weight538.48 g/mol
Exact Mass538.14
IUPAC Name2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione
SMILESCOc1cc(N2C(=O)c3ccccc3C2=O)c2c(c(C)cc(=O)n2CCO)c1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H21F3N2O6/c1-15-12-22(35)32(10-11-34)24-20(33-26(36)18-8-3-4-9-19(18)27(33)37)14-21(38-2)25(23(15)24)39-17-7-5-6-16(13-17)28(29,30)31/h3-9,12-14,34H,10-11H2,1-2H3
InChIKeyALLDZFURENSSNS-UHFFFAOYSA-N
XLogP4.92
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione (CID 70455714) is 2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione is COc1cc(N2C(=O)c3ccccc3C2=O)c2c(c(C)cc(=O)n2CCO)c1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione?
The InChIKey is ALLDZFURENSSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O6/c1-15-12-22(35)32(10-11-34)24-20(33-26(36)18-8-3-4-9-19(18)27(33)37)14-21(38-2)25(23(15)24)39-17-7-5-6-16(13-17)28(29,30)31/h3-9,12-14,34H,10-11H2,1-2H3.
What are the key properties of 2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione?
2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione has a molecular weight of 538.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyethyl)-6-methoxy-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]isoindole-1,3-dione is sourced from PubChem (CID 70455714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).