benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate

C21H17NO6 — CID 170585819

IUPACbenzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate
SMILESO=C(CC1CC(N2C(=O)c3ccccc3C2=O)C(=O)O1)OCc1ccccc1
InChIInChI=1S/C21H17NO6/c23-18(27-12-13-6-2-1-3-7-13)11-14-10-17(21(26)28-14)22-19(24)15-8-4-5-9-16(15)20(22)25/h1-9,14,17H,10-12H2
InChIKeyGRWFRIIHCNQPEZ-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.10
Rot. Bonds5

About benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate

benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate (PubChem CID 170585819) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate
PubChem CID170585819
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Namebenzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate
SMILESO=C(CC1CC(N2C(=O)c3ccccc3C2=O)C(=O)O1)OCc1ccccc1
InChIInChI=1S/C21H17NO6/c23-18(27-12-13-6-2-1-3-7-13)11-14-10-17(21(26)28-14)22-19(24)15-8-4-5-9-16(15)20(22)25/h1-9,14,17H,10-12H2
InChIKeyGRWFRIIHCNQPEZ-UHFFFAOYSA-N
XLogP2.10
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate?
The IUPAC name of benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate (CID 170585819) is benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate?
The canonical SMILES for benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate is O=C(CC1CC(N2C(=O)c3ccccc3C2=O)C(=O)O1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate?
The InChIKey is GRWFRIIHCNQPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c23-18(27-12-13-6-2-1-3-7-13)11-14-10-17(21(26)28-14)22-19(24)15-8-4-5-9-16(15)20(22)25/h1-9,14,17H,10-12H2.
What are the key properties of benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate?
benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate has a molecular weight of 379.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(1,3-dioxoisoindol-2-yl)-5-oxooxolan-2-yl]acetate is sourced from PubChem (CID 170585819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).