N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

C21H16Cl2N2O3 — CID 2893011

IUPACN-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C21H16Cl2N2O3/c22-13-8-9-18(17(23)11-13)24-19(26)12-4-3-5-14(10-12)25-20(27)15-6-1-2-7-16(15)21(25)28/h1-5,8-11,15-16H,6-7H2,(H,24,26)
InChIKeyPADIRUXHBCODMK-UHFFFAOYSA-N
MW415.28 g/mol
LogP4.70
Rot. Bonds3

About N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide

N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (PubChem CID 2893011) has the molecular formula C21H16Cl2N2O3 and a molecular weight of 415.28 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
PubChem CID2893011
Molecular FormulaC21H16Cl2N2O3
Molecular Weight415.28 g/mol
Exact Mass414.05
IUPAC NameN-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C21H16Cl2N2O3/c22-13-8-9-18(17(23)11-13)24-19(26)12-4-3-5-14(10-12)25-20(27)15-6-1-2-7-16(15)21(25)28/h1-5,8-11,15-16H,6-7H2,(H,24,26)
InChIKeyPADIRUXHBCODMK-UHFFFAOYSA-N
XLogP4.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
CID 1217053
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 2185501
3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chlorophenyl)benzamide
CID 1345359
N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 43859493
N-(2,5-dichlorophenyl)-3-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 98106164
N-(5-chloro-2-methylphenyl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzamide
CID 2924851
N-(4-bromo-2-chlorophenyl)-3-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124723713
N-(2,4-dichlorophenyl)-3-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 21007485
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dichlorophenyl)propanamide
CID 8815690
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
CID 98093023
N-(5-chloro-2-methylphenyl)-3-[(1R,2S,6R,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98253929
N-(5-chloro-2-methylphenyl)-3-[(1R,2R,6S,7S)-8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzamide
CID 98148427

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The IUPAC name of N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide (CID 2893011) is N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is O=C(Nc1ccc(Cl)cc1Cl)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
The InChIKey is PADIRUXHBCODMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O3/c22-13-8-9-18(17(23)11-13)24-19(26)12-4-3-5-14(10-12)25-20(27)15-6-1-2-7-16(15)21(25)28/h1-5,8-11,15-16H,6-7H2,(H,24,26).
What are the key properties of N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide?
N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide has a molecular weight of 415.28 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide is sourced from PubChem (CID 2893011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).