N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide

C23H17Cl3N2O5 — CID 129413751

About N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide

N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 129413751) has the molecular formula C23H17Cl3N2O5 and a molecular weight of 507.76 g/mol. Its IUPAC name is N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
• PubChem CID: 129413751
• Molecular Formula: C23H17Cl3N2O5
• Molecular Weight: 507.76 g/mol
• Exact Mass: 506.02
• IUPAC Name: N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C23H17Cl3N2O5/c24-12-1-4-14(5-2-12)28-21(30)19-17-7-8-23(33-17,20(19)22(28)31)11-27-18(29)10-32-16-6-3-13(25)9-15(16)26/h1-9,17,19-20H,10-11H2,(H,27,29)/t17-,19+,20-,23-/m1/s1
• InChIKey: BRHFHJUGMLYSHN-RKCFAAOBSA-N
• XLogP: 3.65
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.76
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?

The IUPAC name of N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide (CID 129413751) is N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide.

What is the SMILES notation for N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?

The canonical SMILES for N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide is O=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12.

What is the InChIKey of N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?

The InChIKey is BRHFHJUGMLYSHN-RKCFAAOBSA-N. The full InChI is InChI=1S/C23H17Cl3N2O5/c24-12-1-4-14(5-2-12)28-21(30)19-17-7-8-23(33-17,20(19)22(28)31)11-27-18(29)10-32-16-6-3-13(25)9-15(16)26/h1-9,17,19-20H,10-11H2,(H,27,29)/t17-,19+,20-,23-/m1/s1.

What are the key properties of N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?

N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 507.76 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,7R,7aR)-2-(4-chlorophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 129413751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).