(4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate

C21H21NO6 — CID 53472981

IUPAC(4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate
SMILESCOc1cc2c(c(OC(C)=O)c1COC(C)=O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C21H21NO6/c1-13(23)27-12-18-19(26-3)9-16-17(20(18)28-14(2)24)11-22(21(16)25)10-15-7-5-4-6-8-15/h4-9H,10-12H2,1-3H3
InChIKeyZOMYMBAMLLGAEU-UHFFFAOYSA-N
MW383.40 g/mol
LogP2.84
Rot. Bonds6

About (4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate

(4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate (PubChem CID 53472981) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate.

Molecular Properties

Compound Name(4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate
PubChem CID53472981
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate
SMILESCOc1cc2c(c(OC(C)=O)c1COC(C)=O)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C21H21NO6/c1-13(23)27-12-18-19(26-3)9-16-17(20(18)28-14(2)24)11-22(21(16)25)10-15-7-5-4-6-8-15/h4-9H,10-12H2,1-3H3
InChIKeyZOMYMBAMLLGAEU-UHFFFAOYSA-N
XLogP2.84
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(12-ethyl-7-methoxy-9-oxo-11H-indolizino[1,2-b]quinolin-8-yl)methyl acetate
CID 171621749
[3-(2,3-diphenylphenyl)-2,6-dimethoxyphenyl]methyl acetate
CID 174564849
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
CID 10635540
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
(3-amino-2,4,6-trimethoxyphenyl)methyl acetate
CID 134894740
2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde
CID 174040499
[2-acetyloxy-3-(acetyloxymethyl)-5-benzylphenyl]methyl acetate
CID 57040180
5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one
CID 46838796
N-[(7-bromo-5,6-dimethoxy-3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 66786920
benzyl acetate
CID 8785
1-benzyl-3-hydroxy-4-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 54748179

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate?
The IUPAC name of (4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate (CID 53472981) is (4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate.
What is the SMILES notation for (4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate?
The canonical SMILES for (4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate is COc1cc2c(c(OC(C)=O)c1COC(C)=O)CN(Cc1ccccc1)C2=O.
What is the InChIKey of (4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate?
The InChIKey is ZOMYMBAMLLGAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-13(23)27-12-18-19(26-3)9-16-17(20(18)28-14(2)24)11-22(21(16)25)10-15-7-5-4-6-8-15/h4-9H,10-12H2,1-3H3.
What are the key properties of (4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate?
(4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate has a molecular weight of 383.40 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2-benzyl-6-methoxy-1-oxo-3H-isoindol-5-yl)methyl acetate is sourced from PubChem (CID 53472981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).