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

C23H17Cl2N3O7 — CID 92905606

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

N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 92905606) has the molecular formula C23H17Cl2N3O7 and a molecular weight of 518.31 g/mol. Its IUPAC name is N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-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,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
• PubChem CID: 92905606
• Molecular Formula: C23H17Cl2N3O7
• Molecular Weight: 518.31 g/mol
• Exact Mass: 517.04
• IUPAC Name: N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-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([N+](=O)[O-])cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C23H17Cl2N3O7/c24-12-1-6-16(15(25)9-12)34-10-18(29)26-11-23-8-7-17(35-23)19-20(23)22(31)27(21(19)30)13-2-4-14(5-3-13)28(32)33/h1-9,17,19-20H,10-11H2,(H,26,29)/t17-,19-,20-,23-/m1/s1
• InChIKey: WSLIXNUYFJKJIW-ZDXOVATRSA-N
• XLogP: 2.91
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.31
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-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,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide (CID 92905606) is N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-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,7aS)-2-(4-nitrophenyl)-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,7aS)-2-(4-nitrophenyl)-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([N+](=O)[O-])cc3)C(=O)[C@@H]12.

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

The InChIKey is WSLIXNUYFJKJIW-ZDXOVATRSA-N. The full InChI is InChI=1S/C23H17Cl2N3O7/c24-12-1-6-16(15(25)9-12)34-10-18(29)26-11-23-8-7-17(35-23)19-20(23)22(31)27(21(19)30)13-2-4-14(5-3-13)28(32)33/h1-9,17,19-20H,10-11H2,(H,26,29)/t17-,19-,20-,23-/m1/s1.

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

N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 518.31 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3aS,4S,7R,7aS)-2-(4-nitrophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 92905606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).