[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C24H22N4O5 — CID 46794521

IUPAC[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C24H22N4O5/c29-21(25-16-10-12-18(13-11-16)27-26-17-6-2-1-3-7-17)15-33-22(30)14-28-23(31)19-8-4-5-9-20(19)24(28)32/h1-7,10-13,19-20H,8-9,14-15H2,(H,25,29)/b27-26+
InChIKeyDKACMXODDXNVGU-CYYJNZCTSA-N
MW446.46 g/mol
LogP3.53
Rot. Bonds7

About [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 46794521) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID46794521
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Name[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(/N=N/c2ccccc2)cc1
InChIInChI=1S/C24H22N4O5/c29-21(25-16-10-12-18(13-11-16)27-26-17-6-2-1-3-7-17)15-33-22(30)14-28-23(31)19-8-4-5-9-20(19)24(28)32/h1-7,10-13,19-20H,8-9,14-15H2,(H,25,29)/b27-26+
InChIKeyDKACMXODDXNVGU-CYYJNZCTSA-N
XLogP3.53
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)acetamide
CID 7952694
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenyldiazenylphenyl)propanamide
CID 7927098
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7836225
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46821394
(2-anilino-2-oxoethyl) 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2124041
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 16600039
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-phenylphenyl)acetamide
CID 7831659
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928577
[2-(4-acetamidoanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351397
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2514072
[2-(4-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645517
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46606339

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 46794521) is [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is O=C(COC(=O)CN1C(=O)C2CC=CCC2C1=O)Nc1ccc(/N=N/c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is DKACMXODDXNVGU-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H22N4O5/c29-21(25-16-10-12-18(13-11-16)27-26-17-6-2-1-3-7-17)15-33-22(30)14-28-23(31)19-8-4-5-9-20(19)24(28)32/h1-7,10-13,19-20H,8-9,14-15H2,(H,25,29)/b27-26+.
What are the key properties of [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 446.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 46794521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).