(3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate

C18H15NO4 — CID 723973

IUPAC(3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(C)cc(OC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c1-11-7-12(2)9-13(8-11)23-16(20)10-19-17(21)14-5-3-4-6-15(14)18(19)22/h3-9H,10H2,1-2H3
InChIKeyIHCJXBRZVBSIHE-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.51
Rot. Bonds3

About (3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate

(3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 723973) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID723973
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1cc(C)cc(OC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c1-11-7-12(2)9-13(8-11)23-16(20)10-19-17(21)14-5-3-4-6-15(14)18(19)22/h3-9H,10H2,1-2H3
InChIKeyIHCJXBRZVBSIHE-UHFFFAOYSA-N
XLogP2.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.51
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 (3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 723973) is (3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is Cc1cc(C)cc(OC(=O)CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is IHCJXBRZVBSIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-7-12(2)9-13(8-11)23-16(20)10-19-17(21)14-5-3-4-6-15(14)18(19)22/h3-9H,10H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 309.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 723973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).