(2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate

C23H17Cl3N2O5 — CID 98118362

About (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate

(2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate (PubChem CID 98118362) has the molecular formula C23H17Cl3N2O5 and a molecular weight of 507.76 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
• PubChem CID: 98118362
• Molecular Formula: C23H17Cl3N2O5
• Molecular Weight: 507.76 g/mol
• Exact Mass: 506.02
• IUPAC Name: (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
• SMILES: O=C(NC[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12)OCc1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C23H17Cl3N2O5/c24-14-9-16(26)15(25)8-12(14)10-32-22(31)27-11-23-7-6-17(33-23)18-19(23)21(30)28(20(18)29)13-4-2-1-3-5-13/h1-9,17-19H,10-11H2,(H,27,31)/t17-,18-,19-,23+/m0/s1
• InChIKey: DOORZNORUPKABJ-KEXUJGGDSA-N
• XLogP: 4.39
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.76
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate?

The IUPAC name of (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate (CID 98118362) is (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate.

What is the SMILES notation for (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate?

The canonical SMILES for (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate is O=C(NC[C@@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12)OCc1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate?

The InChIKey is DOORZNORUPKABJ-KEXUJGGDSA-N. The full InChI is InChI=1S/C23H17Cl3N2O5/c24-14-9-16(26)15(25)8-12(14)10-32-22(31)27-11-23-7-6-17(33-23)18-19(23)21(30)28(20(18)29)13-4-2-1-3-5-13/h1-9,17-19H,10-11H2,(H,27,31)/t17-,18-,19-,23+/m0/s1.

What are the key properties of (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate?

(2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate has a molecular weight of 507.76 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,5-trichlorophenyl)methyl N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate is sourced from PubChem (CID 98118362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).