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

C17H13NO5 — CID 132893832

IUPAC(1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-22-12-8-6-11(7-9-12)10-15(19)23-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
InChIKeyNHIKVJRTLNCTFF-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.99
Rot. Bonds4

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

(1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate (PubChem CID 132893832) has the molecular formula C17H13NO5 and a molecular weight of 311.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate
PubChem CID132893832
Molecular FormulaC17H13NO5
Molecular Weight311.29 g/mol
Exact Mass311.08
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO5/c1-22-12-8-6-11(7-9-12)10-15(19)23-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
InChIKeyNHIKVJRTLNCTFF-UHFFFAOYSA-N
XLogP1.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate (CID 132893832) is (1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate?
The InChIKey is NHIKVJRTLNCTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5/c1-22-12-8-6-11(7-9-12)10-15(19)23-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate?
(1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate has a molecular weight of 311.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 132893832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).