(1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate

C19H17NO5 — CID 3502927

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C19H17NO5/c1-12-7-8-14(9-13(12)2)24-10-17(21)25-11-20-18(22)15-5-3-4-6-16(15)19(20)23/h3-9H,10-11H2,1-2H3
InChIKeyXVMPSBPDJOXVDM-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.48
Rot. Bonds5

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

(1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate (PubChem CID 3502927) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate
PubChem CID3502927
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C19H17NO5/c1-12-7-8-14(9-13(12)2)24-10-17(21)25-11-20-18(22)15-5-3-4-6-16(15)19(20)23/h3-9H,10-11H2,1-2H3
InChIKeyXVMPSBPDJOXVDM-UHFFFAOYSA-N
XLogP2.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 2555543
ethyl 2-[4-[2-(1,3-dioxoisoindol-2-yl)-1-hydroxyethyl]phenoxy]acetate
CID 14536972
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-ethoxyphenoxy)acetate
CID 7606197
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3,4-dimethylphenoxy)acetate
CID 23905536
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492510
[[amino(phenyl)methylidene]amino] 2-(3,4-dimethylphenoxy)acetate
CID 2957050
(1,3-dioxoisoindol-2-yl)methyl 2,4-dimethylbenzoate
CID 7373205
(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(4-propanoylphenoxy)acetate
CID 9326697
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
(1,3-dioxoisoindol-2-yl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 2570645
(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19180769

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate (CID 3502927) is (1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCN2C(=O)c3ccccc3C2=O)cc1C.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is XVMPSBPDJOXVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-12-7-8-14(9-13(12)2)24-10-17(21)25-11-20-18(22)15-5-3-4-6-16(15)19(20)23/h3-9H,10-11H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate?
(1,3-dioxoisoindol-2-yl)methyl 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 339.35 g/mol, XLogP of 2.48, 5 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)methyl 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 3502927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).