(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate

C22H20N2O4 — CID 996076

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C22H20N2O4/c1-13-11-22(2,3)23-18-9-8-14(10-17(13)18)28-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h4-11,23H,12H2,1-3H3
InChIKeyHTXSMWHNEDNCJC-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.50
Rot. Bonds3

About (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate

(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 996076) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID996076
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C22H20N2O4/c1-13-11-22(2,3)23-18-9-8-14(10-17(13)18)28-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h4-11,23H,12H2,1-3H3
InChIKeyHTXSMWHNEDNCJC-UHFFFAOYSA-N
XLogP3.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 996076) is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate is CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is HTXSMWHNEDNCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-13-11-22(2,3)23-18-9-8-14(10-17(13)18)28-19(25)12-24-20(26)15-6-4-5-7-16(15)21(24)27/h4-11,23H,12H2,1-3H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 376.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 996076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).