4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate

C19H18N2O4 — CID 18170136

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C19H18N2O4/c1-13-8-9-14(12-20-13)19(24)25-11-5-4-10-21-17(22)15-6-2-3-7-16(15)18(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyRBYHKRGZFLMMLA-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.62
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate

4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate (PubChem CID 18170136) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
PubChem CID18170136
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
SMILESCc1ccc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C19H18N2O4/c1-13-8-9-14(12-20-13)19(24)25-11-5-4-10-21-17(22)15-6-2-3-7-16(15)18(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKeyRBYHKRGZFLMMLA-UHFFFAOYSA-N
XLogP2.62
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
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

4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
heptyl 6-methylpyridine-3-carboxylate
CID 122397827
3-(1,3-dioxoisoindol-2-yl)propyl 4-fluorobenzoate
CID 31981087
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643
4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
CID 16575863
4-(1,3-dioxoisoindol-2-yl)butyl 4-(methylsulfamoyl)benzoate
CID 36707218
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
4-(1,3-dioxoisoindol-2-yl)butyl 2-ethoxypyridine-3-carboxylate
CID 16524312
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate (CID 18170136) is 4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate is Cc1ccc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)cn1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate?
The InChIKey is RBYHKRGZFLMMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-13-8-9-14(12-20-13)19(24)25-11-5-4-10-21-17(22)15-6-2-3-7-16(15)18(21)23/h2-3,6-9,12H,4-5,10-11H2,1H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate?
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate is sourced from PubChem (CID 18170136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).