[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate

C24H17NO8 — CID 3989332

IUPAC[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C24H17NO8/c26-19(15-7-9-16(10-8-15)33-24(30)20-6-3-13-31-20)14-32-21(27)11-12-25-22(28)17-4-1-2-5-18(17)23(25)29/h1-10,13H,11-12,14H2
InChIKeyIGCZFSMXFVGTFR-UHFFFAOYSA-N
MW447.40 g/mol
LogP2.91
Rot. Bonds8

About [4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate

[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate (PubChem CID 3989332) has the molecular formula C24H17NO8 and a molecular weight of 447.40 g/mol. Its IUPAC name is [4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate
PubChem CID3989332
Molecular FormulaC24H17NO8
Molecular Weight447.40 g/mol
Exact Mass447.10
IUPAC Name[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1
InChIInChI=1S/C24H17NO8/c26-19(15-7-9-16(10-8-15)33-24(30)20-6-3-13-31-20)14-32-21(27)11-12-25-22(28)17-4-1-2-5-18(17)23(25)29/h1-10,13H,11-12,14H2
InChIKeyIGCZFSMXFVGTFR-UHFFFAOYSA-N
XLogP2.91
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19646158
(2-naphthalen-2-yl-2-oxoethyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 19132649
[4-[2-[6-(1,3-dioxoisoindol-2-yl)hexanoyloxy]acetyl]phenyl] 4-nitrobenzoate
CID 19646044
[4-[2-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19645646
[2-(4-acetyloxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 3549014
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363316
[2-[(1,3-dioxoisoindol-2-yl)methoxy]-2-oxoethyl] furan-2-carboxylate
CID 691329
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46804911
[4-[2-[4-(3-chloroanilino)-4-oxobutanoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 4989235
[4-[2-(4-nitrobenzoyl)oxyacetyl]phenyl] furan-2-carboxylate
CID 5219766
[4-[2-[5-(3-acetylanilino)-5-oxopentanoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 3724475
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate (CID 3989332) is [4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate is O=C(CCN1C(=O)c2ccccc2C1=O)OCC(=O)c1ccc(OC(=O)c2ccco2)cc1.
What is the InChIKey of [4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate?
The InChIKey is IGCZFSMXFVGTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO8/c26-19(15-7-9-16(10-8-15)33-24(30)20-6-3-13-31-20)14-32-21(27)11-12-25-22(28)17-4-1-2-5-18(17)23(25)29/h1-10,13H,11-12,14H2.
What are the key properties of [4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate?
[4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate has a molecular weight of 447.40 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 3989332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).