[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate

C17H12N2O5 — CID 4048166

IUPAC[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C17H12N2O5/c1-9(20)24-12-5-2-10(3-6-12)15(21)18-11-4-7-13-14(8-11)17(23)19-16(13)22/h2-8H,1H3,(H,18,21)(H,19,22,23)
InChIKeyGDXHUBZNFXTFLG-UHFFFAOYSA-N
MW324.29 g/mol
LogP1.75
Rot. Bonds3

About [4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate

[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate (PubChem CID 4048166) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is [4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate
PubChem CID4048166
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C17H12N2O5/c1-9(20)24-12-5-2-10(3-6-12)15(21)18-11-4-7-13-14(8-11)17(23)19-16(13)22/h2-8H,1H3,(H,18,21)(H,19,22,23)
InChIKeyGDXHUBZNFXTFLG-UHFFFAOYSA-N
XLogP1.75
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.75
H-Bond Donors ≤ 52
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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Related Compounds

N-(1,3-dioxoisoindol-5-yl)-4-phenylbenzamide
CID 2953655
N-(1,3-dioxoisoindol-5-yl)-4-(4-nitrophenoxy)benzamide
CID 17172058
4-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
CID 58662519
N-(1,3-dioxoisoindol-5-yl)-6-oxo-1H-pyridine-3-carboxamide
CID 28834338
[4-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]phenyl] acetate
CID 19760315
N-(1,3-dioxoisoindol-5-yl)-3,4,5-trimethoxybenzamide
CID 2230182
[4-[[4-[(3-hydroxyphenyl)carbamoyl]phenyl]carbamoyl]phenyl] acetate
CID 3881325
4-chloro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
CID 58662497
(4-benzamidophenyl) acetate
CID 34734144
phenyl N-(1,3-dioxoisoindol-5-yl)carbamate
CID 60669008
N-(3-acetamido-4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 99804576
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446

Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate (CID 4048166) is [4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1.
What is the InChIKey of [4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate?
The InChIKey is GDXHUBZNFXTFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-9(20)24-12-5-2-10(3-6-12)15(21)18-11-4-7-13-14(8-11)17(23)19-16(13)22/h2-8H,1H3,(H,18,21)(H,19,22,23).
What are the key properties of [4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate?
[4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate has a molecular weight of 324.29 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dioxoisoindol-5-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 4048166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).