methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate

C18H15NO4 — CID 22985467

IUPACmethyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c1-23-16(20)10-12-5-4-6-13(9-12)11-19-17(21)14-7-2-3-8-15(14)18(19)22/h2-9H,10-11H2,1H3
InChIKeyRTRHHOAKXSCHKB-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.20
Rot. Bonds4

About methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate

methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate (PubChem CID 22985467) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
PubChem CID22985467
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namemethyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
SMILESCOC(=O)Cc1cccc(CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H15NO4/c1-23-16(20)10-12-5-4-6-13(9-12)11-19-17(21)14-7-2-3-8-15(14)18(19)22/h2-9H,10-11H2,1H3
InChIKeyRTRHHOAKXSCHKB-UHFFFAOYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-chloro-4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate
CID 12988819
methyl 2-[3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]phenyl]acetate
CID 14917019
3-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]propanoic acid
CID 18790661
2-[[3-[2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]isoindole-1,3-dione
CID 167064144
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
2-[[3-(propoxymethyl)phenyl]methyl]isoindole-1,3-dione
CID 139959284
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
methyl 3-[[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 55994649
2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenoxy]acetamide
CID 71935665
methyl 2-(3-ethylphenyl)acetate;zinc;hydroiodide
CID 87916986
[2-(tert-butylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2682335

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate (CID 22985467) is methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate is COC(=O)Cc1cccc(CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate?
The InChIKey is RTRHHOAKXSCHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-23-16(20)10-12-5-4-6-13(9-12)11-19-17(21)14-7-2-3-8-15(14)18(19)22/h2-9H,10-11H2,1H3.
What are the key properties of methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate?
methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate has a molecular weight of 309.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetate is sourced from PubChem (CID 22985467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).