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

C23H22N2O4 — CID 1349589

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C23H22N2O4/c1-14-13-23(2,3)24-19-9-8-15(12-18(14)19)29-20(26)10-11-25-21(27)16-6-4-5-7-17(16)22(25)28/h4-9,12-13,24H,10-11H2,1-3H3
InChIKeyCCEMPJLPXREAQW-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.89
Rot. Bonds4

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

(2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 1349589) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID1349589
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C23H22N2O4/c1-14-13-23(2,3)24-19-9-8-15(12-18(14)19)29-20(26)10-11-25-21(27)16-6-4-5-7-17(16)22(25)28/h4-9,12-13,24H,10-11H2,1-3H3
InChIKeyCCEMPJLPXREAQW-UHFFFAOYSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.89
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) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 1349589) is (2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate is CC1=CC(C)(C)Nc2ccc(OC(=O)CCN3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is CCEMPJLPXREAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14-13-23(2,3)24-19-9-8-15(12-18(14)19)29-20(26)10-11-25-21(27)16-6-4-5-7-17(16)22(25)28/h4-9,12-13,24H,10-11H2,1-3H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 390.44 g/mol, XLogP of 3.89, 4 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) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 1349589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).