[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

C22H18Cl2N2O5 — CID 55468371

IUPAC[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCC1CCc2ccccc2N1C(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C22H18Cl2N2O5/c1-12-6-7-13-4-2-3-5-18(13)26(12)19(27)11-31-20(28)10-25-21(29)14-8-16(23)17(24)9-15(14)22(25)30/h2-5,8-9,12H,6-7,10-11H2,1H3
InChIKeyWNQOAQLZJRDBPR-UHFFFAOYSA-N
MW461.30 g/mol
LogP3.50
Rot. Bonds4

About [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate

[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 55468371) has the molecular formula C22H18Cl2N2O5 and a molecular weight of 461.30 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID55468371
Molecular FormulaC22H18Cl2N2O5
Molecular Weight461.30 g/mol
Exact Mass460.06
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
SMILESCC1CCc2ccccc2N1C(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C22H18Cl2N2O5/c1-12-6-7-13-4-2-3-5-18(13)26(12)19(27)11-31-20(28)10-25-21(29)14-8-16(23)17(24)9-15(14)22(25)30/h2-5,8-9,12H,6-7,10-11H2,1H3
InChIKeyWNQOAQLZJRDBPR-UHFFFAOYSA-N
XLogP3.50
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2338135
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55481253
5-(3,4-dichlorophenyl)-5-methyl-3-[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 24572414
2-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2932548
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23960161
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] furan-3-carboxylate
CID 46670667
3-chloro-1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 36690377
ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 35776823
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 55481488
[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209862
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 47015846
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dichlorobenzoate
CID 4790362

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate (CID 55468371) is [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is CC1CCc2ccccc2N1C(=O)COC(=O)CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is WNQOAQLZJRDBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5/c1-12-6-7-13-4-2-3-5-18(13)26(12)19(27)11-31-20(28)10-25-21(29)14-8-16(23)17(24)9-15(14)22(25)30/h2-5,8-9,12H,6-7,10-11H2,1H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate?
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 461.30 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 55468371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).