2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate

C22H16N2O4 — CID 71953121

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate
SMILESO=C(C=Cc1ccc2ccccc2n1)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16N2O4/c25-20(12-11-16-10-9-15-5-1-4-8-19(15)23-16)28-14-13-24-21(26)17-6-2-3-7-18(17)22(24)27/h1-12H,13-14H2
InChIKeyBUZQQVVMPYEXPD-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.09
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate (PubChem CID 71953121) has the molecular formula C22H16N2O4 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate
PubChem CID71953121
Molecular FormulaC22H16N2O4
Molecular Weight372.38 g/mol
Exact Mass372.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate
SMILESO=C(C=Cc1ccc2ccccc2n1)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16N2O4/c25-20(12-11-16-10-9-15-5-1-4-8-19(15)23-16)28-14-13-24-21(26)17-6-2-3-7-18(17)22(24)27/h1-12H,13-14H2
InChIKeyBUZQQVVMPYEXPD-UHFFFAOYSA-N
XLogP3.09
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2421425
(4-oxo-4-phenylbutyl) (E)-3-quinolin-2-ylprop-2-enoate
CID 29315549
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
2-(4-sulfamoylphenoxy)ethyl (E)-3-quinolin-2-ylprop-2-enoate
CID 8848396
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18266891
[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795855
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 43026274
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 7890532
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate
CID 71953116
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40625537
4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16580580

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate (CID 71953121) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate is O=C(C=Cc1ccc2ccccc2n1)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate?
The InChIKey is BUZQQVVMPYEXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4/c25-20(12-11-16-10-9-15-5-1-4-8-19(15)23-16)28-14-13-24-21(26)17-6-2-3-7-18(17)22(24)27/h1-12H,13-14H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate has a molecular weight of 372.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 71953121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).