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

C17H13NO4 — CID 7901050

IUPAC(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-11-6-8-12(9-7-11)22-15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
InChIKeyIFEJWPLHDDFPPV-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.20
Rot. Bonds3

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

(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 7901050) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID7901050
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-11-6-8-12(9-7-11)22-15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3
InChIKeyIFEJWPLHDDFPPV-UHFFFAOYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.20
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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Related Compounds

(4-methylphenyl) 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 110670574
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8915391
(2-tert-butyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 1180206
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 679781
(4-chloro-2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8914024
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
[5-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxynaphthalen-1-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 5194640
(2-fluorophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8764408
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
[4-[(4-methylphenyl)carbamoyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19176414
triethylstannyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 16684771

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 7901050) is (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is Cc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is IFEJWPLHDDFPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-11-6-8-12(9-7-11)22-15(19)10-18-16(20)13-4-2-3-5-14(13)17(18)21/h2-9H,10H2,1H3.
What are the key properties of (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 295.29 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 7901050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).