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

C29H26N2O4 — CID 2869917

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C29H26N2O4/c1-18-17-29(2,3)30-24-14-13-20(16-23(18)24)35-28(34)25(15-19-9-5-4-6-10-19)31-26(32)21-11-7-8-12-22(21)27(31)33/h4-14,16-17,25,30H,15H2,1-3H3
InChIKeyIIHUBEYEWFIAGO-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.11
Rot. Bonds5

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

(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 2869917) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID2869917
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C29H26N2O4/c1-18-17-29(2,3)30-24-14-13-20(16-23(18)24)35-28(34)25(15-19-9-5-4-6-10-19)31-26(32)21-11-7-8-12-22(21)27(31)33/h4-14,16-17,25,30H,15H2,1-3H3
InChIKeyIIHUBEYEWFIAGO-UHFFFAOYSA-N
XLogP5.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.11
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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Related Compounds

(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2364921
(4-bromophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1308345
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2,3-dimethylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 40597670
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate
CID 2294173
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
(2-ethoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 4224844
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
2-[(2S)-1-oxo-3-phenyl-1-(2,2,4-trimethylquinolin-1-yl)propan-2-yl]isoindole-1,3-dione
CID 1221173
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
[2-oxo-3-(propan-2-ylcarbamoyl)chromen-7-yl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 19187459

Frequently Asked Questions

What is the IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 2869917) is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is CC1=CC(C)(C)Nc2ccc(OC(=O)C(Cc3ccccc3)N3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is IIHUBEYEWFIAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-18-17-29(2,3)30-24-14-13-20(16-23(18)24)35-28(34)25(15-19-9-5-4-6-10-19)31-26(32)21-11-7-8-12-22(21)27(31)33/h4-14,16-17,25,30H,15H2,1-3H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 466.54 g/mol, XLogP of 5.11, 5 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)-3-phenylpropanoate is sourced from PubChem (CID 2869917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).