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

C19H17NO4 — CID 890887

IUPAC(2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(C)c(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H17NO4/c1-12-7-8-13(2)16(11-12)24-17(21)9-10-20-18(22)14-5-3-4-6-15(14)19(20)23/h3-8,11H,9-10H2,1-2H3
InChIKeyAQGGEWYRJLSGBT-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.90
Rot. Bonds4

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

(2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 890887) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID890887
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1ccc(C)c(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H17NO4/c1-12-7-8-13(2)16(11-12)24-17(21)9-10-20-18(22)14-5-3-4-6-15(14)19(20)23/h3-8,11H,9-10H2,1-2H3
InChIKeyAQGGEWYRJLSGBT-UHFFFAOYSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.90
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 (2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 890887) is (2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is Cc1ccc(C)c(OC(=O)CCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of (2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is AQGGEWYRJLSGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-12-7-8-13(2)16(11-12)24-17(21)9-10-20-18(22)14-5-3-4-6-15(14)19(20)23/h3-8,11H,9-10H2,1-2H3.
What are the key properties of (2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate?
(2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 323.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 890887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).