[3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate

C17H15Cl2NO4 — CID 5255926

IUPAC[3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate
SMILESCC(=O)OC1C=CCC2C(=O)N(C)C(=O)C12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H15Cl2NO4/c1-9(21)24-14-5-3-4-11-15(22)20(2)16(23)17(11,14)10-6-7-12(18)13(19)8-10/h3,5-8,11,14H,4H2,1-2H3
InChIKeyCPOOLGBYCYYEIP-UHFFFAOYSA-N
MW368.22 g/mol
LogP2.74
Rot. Bonds2

About [3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate

[3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate (PubChem CID 5255926) has the molecular formula C17H15Cl2NO4 and a molecular weight of 368.22 g/mol. Its IUPAC name is [3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate.

Molecular Properties

Compound Name[3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate
PubChem CID5255926
Molecular FormulaC17H15Cl2NO4
Molecular Weight368.22 g/mol
Exact Mass367.04
IUPAC Name[3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate
SMILESCC(=O)OC1C=CCC2C(=O)N(C)C(=O)C12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H15Cl2NO4/c1-9(21)24-14-5-3-4-11-15(22)20(2)16(23)17(11,14)10-6-7-12(18)13(19)8-10/h3,5-8,11,14H,4H2,1-2H3
InChIKeyCPOOLGBYCYYEIP-UHFFFAOYSA-N
XLogP2.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.22
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate
CID 91327697
ethyl (1R,5R)-1-(3,4-dichlorophenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 59180290
ethyl 1-(3,4-dichlorophenyl)-2-oxocyclohexane-1-carboxylate
CID 58954927
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501
(5R)-5-(3,4-dichlorophenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)imidazolidine-2,4-dione
CID 27029661
[3-(3,4-dichlorophenyl)-1-methyl-2,5-dioxoimidazolidin-4-yl] benzoate
CID 3106706
2,2-bis(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 174934692
1-(3,4-dichlorophenyl)-3-(2-methylbutan-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 143403313
N-methyl-N-[4-(3-methyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-1-yl)phenyl]acetamide
CID 57036989
N-(5-chloro-2,4-dimethoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 24571912
ethyl 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylate
CID 105426581
3-(3,4-dichlorophenyl)-1-methylpiperazin-2-one
CID 82300880

Frequently Asked Questions

What is the IUPAC name of [3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate?
The IUPAC name of [3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate (CID 5255926) is [3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate.
What is the SMILES notation for [3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate?
The canonical SMILES for [3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate is CC(=O)OC1C=CCC2C(=O)N(C)C(=O)C12c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate?
The InChIKey is CPOOLGBYCYYEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO4/c1-9(21)24-14-5-3-4-11-15(22)20(2)16(23)17(11,14)10-6-7-12(18)13(19)8-10/h3,5-8,11,14H,4H2,1-2H3.
What are the key properties of [3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate?
[3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate has a molecular weight of 368.22 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-(3,4-dichlorophenyl)-2-methyl-1,3-dioxo-7,7a-dihydro-4H-isoindol-4-yl] acetate is sourced from PubChem (CID 5255926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).