4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate

C19H19NO5 — CID 16531504

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c(C)o1
InChIInChI=1S/C19H19NO5/c1-12-11-16(13(2)25-12)19(23)24-10-6-5-9-20-17(21)14-7-3-4-8-15(14)18(20)22/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyMYVLUOTYYPKYCU-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.13
Rot. Bonds6

About 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate

4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate (PubChem CID 16531504) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
PubChem CID16531504
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
SMILESCc1cc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c(C)o1
InChIInChI=1S/C19H19NO5/c1-12-11-16(13(2)25-12)19(23)24-10-6-5-9-20-17(21)14-7-3-4-8-15(14)18(20)22/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyMYVLUOTYYPKYCU-UHFFFAOYSA-N
XLogP3.13
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.13
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 2,5-dimethylbenzoate
CID 16523651
4-(1,3-dioxoisoindol-2-yl)butyl 2,4-dimethoxybenzoate
CID 16523429
3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393369
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
4-(1,3-dioxoisoindol-2-yl)butyl 6-methylpyridine-3-carboxylate
CID 18170136
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33271142
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
4-(1,3-dioxoisoindol-2-yl)butyl 1-methylpyrazole-4-carboxylate
CID 16575759
3-(1,3-dioxoisoindol-2-yl)propyl 5-acetylthiophene-2-carboxylate
CID 32561901
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate (CID 16531504) is 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate is Cc1cc(C(=O)OCCCCN2C(=O)c3ccccc3C2=O)c(C)o1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate?
The InChIKey is MYVLUOTYYPKYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-11-16(13(2)25-12)19(23)24-10-6-5-9-20-17(21)14-7-3-4-8-15(14)18(20)22/h3-4,7-8,11H,5-6,9-10H2,1-2H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate?
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 3.13, 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 2,5-dimethylfuran-3-carboxylate is sourced from PubChem (CID 16531504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).