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

C19H15NO5 — CID 733522

IUPAC(2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC(=O)c1cc(C)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO5/c1-11-7-8-16(15(9-11)12(2)21)25-17(22)10-20-18(23)13-5-3-4-6-14(13)19(20)24/h3-9H,10H2,1-2H3
InChIKeyWQMJNQPBXCUGNT-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.40
Rot. Bonds4

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

(2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 733522) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is (2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID733522
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name(2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC(=O)c1cc(C)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15NO5/c1-11-7-8-16(15(9-11)12(2)21)25-17(22)10-20-18(23)13-5-3-4-6-14(13)19(20)24/h3-9H,10H2,1-2H3
InChIKeyWQMJNQPBXCUGNT-UHFFFAOYSA-N
XLogP2.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.40
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 (2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 733522) is (2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is CC(=O)c1cc(C)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is WQMJNQPBXCUGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-11-7-8-16(15(9-11)12(2)21)25-17(22)10-20-18(23)13-5-3-4-6-14(13)19(20)24/h3-9H,10H2,1-2H3.
What are the key properties of (2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 337.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 733522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).