4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate

C20H20N2O5 — CID 16524312

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O5/c1-2-26-17-16(10-7-11-21-17)20(25)27-13-6-5-12-22-18(23)14-8-3-4-9-15(14)19(22)24/h3-4,7-11H,2,5-6,12-13H2,1H3
InChIKeyLRSACMDWKGUETJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.71
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate

4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate (PubChem CID 16524312) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate
PubChem CID16524312
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H20N2O5/c1-2-26-17-16(10-7-11-21-17)20(25)27-13-6-5-12-22-18(23)14-8-3-4-9-15(14)19(22)24/h3-4,7-11H,2,5-6,12-13H2,1H3
InChIKeyLRSACMDWKGUETJ-UHFFFAOYSA-N
XLogP2.71
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-ethoxypyridine-3-carboxylate
CID 2685931
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
4-(1,3-dioxoisoindol-2-yl)butyl 2-(thiophene-2-carbonyl)benzoate
CID 46811990
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
2-(1,3-dioxoisoindol-2-yl)ethyl 2-phenylsulfanylpyridine-3-carboxylate
CID 16515071
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate (CID 16524312) is 4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate?
The InChIKey is LRSACMDWKGUETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-26-17-16(10-7-11-21-17)20(25)27-13-6-5-12-22-18(23)14-8-3-4-9-15(14)19(22)24/h3-4,7-11H,2,5-6,12-13H2,1H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate?
4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 16524312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).