methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate

C18H13NO6 — CID 728514

IUPACmethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H13NO6/c1-24-18(23)11-6-8-12(9-7-11)25-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3
InChIKeyRBCBGASUKQTMAS-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.67
Rot. Bonds4

About methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate

methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate (PubChem CID 728514) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate
PubChem CID728514
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Namemethyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate
SMILESCOC(=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H13NO6/c1-24-18(23)11-6-8-12(9-7-11)25-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3
InChIKeyRBCBGASUKQTMAS-UHFFFAOYSA-N
XLogP1.67
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxybenzyl)phthalimide
CID 519849
2-[2-(3-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 973136
2-[2-(4-fluorophenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 2230352
4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 1554692
2-acetyl-4-methylphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 733522
2-ethoxyphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 734115
2-[2-(3-isopropoxyphenoxy)ethyl]-1H-isoindole-1,3(2H)-dione
CID 1262692
2,5-dimethylphenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 2193449
Methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carboxylate
CID 2628319
4-methoxyphenyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 2937346
2-[2-(2,4-Dimethoxyphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 7960043
2-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethoxy]benzonitrile
CID 934406

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate?
The IUPAC name of methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate (CID 728514) is methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate.
What is the SMILES notation for methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate?
The canonical SMILES for methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate is COC(=O)c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate?
The InChIKey is RBCBGASUKQTMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-24-18(23)11-6-8-12(9-7-11)25-15(20)10-19-16(21)13-4-2-3-5-14(13)17(19)22/h2-9H,10H2,1H3.
What are the key properties of methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate?
methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate has a molecular weight of 339.30 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate is sourced from PubChem (CID 728514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).