naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate

C21H15NO4 — CID 890786

IUPACnaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H15NO4/c23-19(26-16-10-9-14-5-1-2-6-15(14)13-16)11-12-22-20(24)17-7-3-4-8-18(17)21(22)25/h1-10,13H,11-12H2
InChIKeyNSJHGQZIEWRJIZ-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.43
Rot. Bonds4

About naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate

naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 890786) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID890786
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Namenaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H15NO4/c23-19(26-16-10-9-14-5-1-2-6-15(14)13-16)11-12-22-20(24)17-7-3-4-8-18(17)21(22)25/h1-10,13H,11-12H2
InChIKeyNSJHGQZIEWRJIZ-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 890786) is naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NSJHGQZIEWRJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c23-19(26-16-10-9-14-5-1-2-6-15(14)13-16)11-12-22-20(24)17-7-3-4-8-18(17)21(22)25/h1-10,13H,11-12H2.
What are the key properties of naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate?
naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 345.35 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 890786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).