3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate

C16H13NO5 — CID 654490

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccco1
InChIInChI=1S/C16H13NO5/c18-14-11-5-1-2-6-12(11)15(19)17(14)8-4-10-22-16(20)13-7-3-9-21-13/h1-3,5-7,9H,4,8,10H2
InChIKeyDVWLPDVXSCWIRW-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.12
Rot. Bonds5

About 3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate

3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate (PubChem CID 654490) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate
PubChem CID654490
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate
SMILESO=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccco1
InChIInChI=1S/C16H13NO5/c18-14-11-5-1-2-6-12(11)15(19)17(14)8-4-10-22-16(20)13-7-3-9-21-13/h1-3,5-7,9H,4,8,10H2
InChIKeyDVWLPDVXSCWIRW-UHFFFAOYSA-N
XLogP2.12
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.12
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

2-[(furan-2-ylcarbonyl)oxy]-1H-isoindole-1,3(2H)-dione
CID 704836
Methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carboxylate
CID 2628319
methyl 5-[(1,3-dioxooctahydro-2H-isoindol-2-yl)methyl]furan-2-carboxylate
CID 2909343
2-(2-furylmethyl)-1H-isoindole-1,3(2H)-dione
CID 758210
Isoindolinone scaffold, 34
CID 16090395
2-{4-[4-(Furan-2-carbonyl)-piperazin-1-yl]-butyl}-isoindole-1,3-dione
CID 646155
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzofuran-2-carboxylate
CID 730704
(1,3-Dioxoisoindol-2-yl)methyl furan-2-carboxylate
CID 892962
(3,3-Dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490934
(2-Oxo-2-piperidin-1-ylethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491122
(1,3-Dioxoisoindol-2-yl)methyl 5-methylfuran-2-carboxylate
CID 16604811
(2-Amino-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2086587

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate (CID 654490) is 3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate is O=C(OCCCN1C(=O)c2ccccc2C1=O)c1ccco1.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate?
The InChIKey is DVWLPDVXSCWIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c18-14-11-5-1-2-6-12(11)15(19)17(14)8-4-10-22-16(20)13-7-3-9-21-13/h1-3,5-7,9H,4,8,10H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate?
3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate has a molecular weight of 299.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl furan-2-carboxylate is sourced from PubChem (CID 654490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).