(4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

C18H15NO5 — CID 2937346

IUPAC(4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO5/c1-11(18(22)24-13-9-7-12(23-2)8-10-13)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-11H,1-2H3
InChIKeyBCGUBOAICOBJJO-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.29
Rot. Bonds4

About (4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

(4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2937346) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2937346
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO5/c1-11(18(22)24-13-9-7-12(23-2)8-10-13)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-11H,1-2H3
InChIKeyBCGUBOAICOBJJO-UHFFFAOYSA-N
XLogP2.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2937346) is (4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate is COc1ccc(OC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is BCGUBOAICOBJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5/c1-11(18(22)24-13-9-7-12(23-2)8-10-13)19-16(20)14-5-3-4-6-15(14)17(19)21/h3-11H,1-2H3.
What are the key properties of (4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
(4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 325.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2937346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).