4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide

C28H22N4O3 — CID 58933225

IUPAC4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide
SMILESCC1=C2C(=O)N(c3ccc(C(=O)Nc4ccc(/N=N/c5ccccc5)cc4)cc3)C(=O)C2CC=C1
InChIInChI=1S/C28H22N4O3/c1-18-6-5-9-24-25(18)28(35)32(27(24)34)23-16-10-19(11-17-23)26(33)29-20-12-14-22(15-13-20)31-30-21-7-3-2-4-8-21/h2-8,10-17,24H,9H2,1H3,(H,29,33)/b31-30+
InChIKeyIEORIKBRNKLSPX-NVQSTNCTSA-N
MW462.51 g/mol
LogP6.12
Rot. Bonds5

About 4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide

4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide (PubChem CID 58933225) has the molecular formula C28H22N4O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide.

Molecular Properties

Compound Name4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide
PubChem CID58933225
Molecular FormulaC28H22N4O3
Molecular Weight462.51 g/mol
Exact Mass462.17
IUPAC Name4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide
SMILESCC1=C2C(=O)N(c3ccc(C(=O)Nc4ccc(/N=N/c5ccccc5)cc4)cc3)C(=O)C2CC=C1
InChIInChI=1S/C28H22N4O3/c1-18-6-5-9-24-25(18)28(35)32(27(24)34)23-16-10-19(11-17-23)26(33)29-20-12-14-22(15-13-20)31-30-21-7-3-2-4-8-21/h2-8,10-17,24H,9H2,1H3,(H,29,33)/b31-30+
InChIKeyIEORIKBRNKLSPX-NVQSTNCTSA-N
XLogP6.12
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;N-phenyl-4-phenyldiazenylbenzamide
CID 159586308
3,4-dimethyl-N-(4-phenyldiazenylphenyl)benzamide
CID 3466026
4-(3-methyl-5-phenylpyrazol-1-yl)-N-(4-phenyldiazenylphenyl)benzamide
CID 4862205
4-acetamido-N-[4-[(4-acetamidophenyl)diazenyl]phenyl]benzamide
CID 130360401
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-phenylbenzamide
CID 27903297
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)propanamide
CID 7927098
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 98119155
4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]benzamide
CID 124775313
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)acetamide
CID 7952694
4-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylphenyl)benzamide
CID 3137721
4-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]benzoate
CID 7318599
4-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)benzamide
CID 1346172

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide?
The IUPAC name of 4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide (CID 58933225) is 4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide.
What is the SMILES notation for 4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide?
The canonical SMILES for 4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide is CC1=C2C(=O)N(c3ccc(C(=O)Nc4ccc(/N=N/c5ccccc5)cc4)cc3)C(=O)C2CC=C1.
What is the InChIKey of 4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide?
The InChIKey is IEORIKBRNKLSPX-NVQSTNCTSA-N. The full InChI is InChI=1S/C28H22N4O3/c1-18-6-5-9-24-25(18)28(35)32(27(24)34)23-16-10-19(11-17-23)26(33)29-20-12-14-22(15-13-20)31-30-21-7-3-2-4-8-21/h2-8,10-17,24H,9H2,1H3,(H,29,33)/b31-30+.
What are the key properties of 4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide?
4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide has a molecular weight of 462.51 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-1,3-dioxo-3a,4-dihydroisoindol-2-yl)-N-(4-phenyldiazenylphenyl)benzamide is sourced from PubChem (CID 58933225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).