4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide

C22H19ClN2O3 — CID 3137721

IUPAC4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)cc1
InChIInChI=1S/C22H19ClN2O3/c1-13-2-7-16(8-3-13)24-20(26)14-4-9-17(10-5-14)25-21(27)18-11-6-15(23)12-19(18)22(25)28/h2-10,18-19H,11-12H2,1H3,(H,24,26)
InChIKeyVIYNPWILURWZPA-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.27
Rot. Bonds3

About 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide

4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide (PubChem CID 3137721) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide
PubChem CID3137721
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Name4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)cc1
InChIInChI=1S/C22H19ClN2O3/c1-13-2-7-16(8-3-13)24-20(26)14-4-9-17(10-5-14)25-21(27)18-11-6-15(23)12-19(18)22(25)28/h2-10,18-19H,11-12H2,1H3,(H,24,26)
InChIKeyVIYNPWILURWZPA-UHFFFAOYSA-N
XLogP4.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
CID 1346172
4-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
CID 873987
(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,6-dimethylphenyl)benzamide
CID 1217357
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxyphenyl)benzamide
CID 7270541
N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 43859493
N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23095222
N-(3,5-dimethylphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 2915239
4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 98258745
4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]benzamide
CID 98234441
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dimethylphenyl)benzamide
CID 51580621

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide?
The IUPAC name of 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide (CID 3137721) is 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide?
The canonical SMILES for 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3C(=O)C4CC=C(Cl)CC4C3=O)cc2)cc1.
What is the InChIKey of 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide?
The InChIKey is VIYNPWILURWZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-13-2-7-16(8-3-13)24-20(26)14-4-9-17(10-5-14)25-21(27)18-11-6-15(23)12-19(18)22(25)28/h2-10,18-19H,11-12H2,1H3,(H,24,26).
What are the key properties of 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide?
4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide has a molecular weight of 394.86 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 3137721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).