4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate

C22H20N2O5 — CID 46646113

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
SMILESO=C1CCc2cc(C(=O)OCCCCN3C(=O)c4ccccc4C3=O)ccc2N1
InChIInChI=1S/C22H20N2O5/c25-19-10-8-14-13-15(7-9-18(14)23-19)22(28)29-12-4-3-11-24-20(26)16-5-1-2-6-17(16)21(24)27/h1-2,5-7,9,13H,3-4,8,10-12H2,(H,23,25)
InChIKeyVYYIOTRRWYLTEL-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.80
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate

4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate (PubChem CID 46646113) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
PubChem CID46646113
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
SMILESO=C1CCc2cc(C(=O)OCCCCN3C(=O)c4ccccc4C3=O)ccc2N1
InChIInChI=1S/C22H20N2O5/c25-19-10-8-14-13-15(7-9-18(14)23-19)22(28)29-12-4-3-11-24-20(26)16-5-1-2-6-17(16)21(24)27/h1-2,5-7,9,13H,3-4,8,10-12H2,(H,23,25)
InChIKeyVYYIOTRRWYLTEL-UHFFFAOYSA-N
XLogP2.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 18205232
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101061
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
2-(4-ethoxyphenoxy)ethyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 17483624
2-(3-methylphenoxy)ethyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 46646110
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
(4-fluorophenyl)methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101048
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
(2-morpholin-4-yl-2-oxoethyl) 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101051
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate (CID 46646113) is 4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate is O=C1CCc2cc(C(=O)OCCCCN3C(=O)c4ccccc4C3=O)ccc2N1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
The InChIKey is VYYIOTRRWYLTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c25-19-10-8-14-13-15(7-9-18(14)23-19)22(28)29-12-4-3-11-24-20(26)16-5-1-2-6-17(16)21(24)27/h1-2,5-7,9,13H,3-4,8,10-12H2,(H,23,25).
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate?
4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate is sourced from PubChem (CID 46646113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).