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

C24H20Cl2N2O5 — CID 99734293

IUPACN-[[(3aS,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C24H20Cl2N2O5/c25-15-6-7-17(16(26)10-15)32-12-19(29)27-13-24-9-8-18(33-24)20-21(24)23(31)28(22(20)30)11-14-4-2-1-3-5-14/h1-10,18,20-21H,11-13H2,(H,27,29)/t18-,20+,21-,24-/m1/s1
InChIKeyFELFTSHHDGBNSM-LOCCHRAXSA-N
MW487.34 g/mol
LogP3.00
Rot. Bonds7

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

N-[[(3aS,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide (PubChem CID 99734293) has the molecular formula C24H20Cl2N2O5 and a molecular weight of 487.34 g/mol. Its IUPAC name is N-[[(3aS,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[[(3aS,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
PubChem CID99734293
Molecular FormulaC24H20Cl2N2O5
Molecular Weight487.34 g/mol
Exact Mass486.07
IUPAC NameN-[[(3aS,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C24H20Cl2N2O5/c25-15-6-7-17(16(26)10-15)32-12-19(29)27-13-24-9-8-18(33-24)20-21(24)23(31)28(22(20)30)11-14-4-2-1-3-5-14/h1-10,18,20-21H,11-13H2,(H,27,29)/t18-,20+,21-,24-/m1/s1
InChIKeyFELFTSHHDGBNSM-LOCCHRAXSA-N
XLogP3.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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
N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-[2-(trifluoromethyl)phenyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide
CID 9498732
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
tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 6962812
tert-butyl N-[[(3aR,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 124720173
4-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methoxycarbonylamino]butanoic acid
CID 155793776
N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-phenoxyacetamide
CID 1286897
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852
2-(2,4-dichlorophenoxy)-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 42145569
N-[[(3aS,4S,7R,7aS)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 7070864
N-[[(3aR,4S,7S,7aR)-1,3-dioxo-2-phenyl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]furan-2-carboxamide
CID 23306886
N-[(2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 4253682

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4S,7R,7aR)-2-benzyl-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-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide (CID 99734293) is N-[[(3aS,4S,7R,7aR)-2-benzyl-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-benzyl-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-benzyl-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(Cc3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of N-[[(3aS,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?
The InChIKey is FELFTSHHDGBNSM-LOCCHRAXSA-N. The full InChI is InChI=1S/C24H20Cl2N2O5/c25-15-6-7-17(16(26)10-15)32-12-19(29)27-13-24-9-8-18(33-24)20-21(24)23(31)28(22(20)30)11-14-4-2-1-3-5-14/h1-10,18,20-21H,11-13H2,(H,27,29)/t18-,20+,21-,24-/m1/s1.
What are the key properties of N-[[(3aS,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide?
N-[[(3aS,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide has a molecular weight of 487.34 g/mol, XLogP of 3.00, 7 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-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]-2-(2,4-dichlorophenoxy)acetamide is sourced from PubChem (CID 99734293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).