[(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate

C17H14INO5 — CID 126283668

IUPAC[(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12
InChIInChI=1S/C17H14INO5/c1-9(20)23-8-17-6-5-12(24-17)13-14(17)16(22)19(15(13)21)11-4-2-3-10(18)7-11/h2-7,12-14H,8H2,1H3/t12-,13+,14+,17-/m1/s1
InChIKeyAQRCUTRPJFKMNR-XJIUQZFPSA-N
MW439.21 g/mol
LogP1.67
Rot. Bonds3

About [(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate

[(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate (PubChem CID 126283668) has the molecular formula C17H14INO5 and a molecular weight of 439.21 g/mol. Its IUPAC name is [(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
PubChem CID126283668
Molecular FormulaC17H14INO5
Molecular Weight439.21 g/mol
Exact Mass438.99
IUPAC Name[(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12
InChIInChI=1S/C17H14INO5/c1-9(20)23-8-17-6-5-12(24-17)13-14(17)16(22)19(15(13)21)11-4-2-3-10(18)7-11/h2-7,12-14H,8H2,1H3/t12-,13+,14+,17-/m1/s1
InChIKeyAQRCUTRPJFKMNR-XJIUQZFPSA-N
XLogP1.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.21
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4S,7R,7aR)-2-(3-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 51420728
[(3aS,4S,7R,7aR)-1,3-dioxo-2-pyridin-3-yl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126300697
[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 23938673
[(3aS,4R,7R,7aR)-2-(4-ethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126311922
[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294302
[(3aS,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294305
[3-[(3aS,4R,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 98593239
[3-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 39358435
[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126304367
(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
CID 176825630
ethyl 3-[(3aS,4S,7R,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 99735221
[(3aS,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126295405

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
The IUPAC name of [(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate (CID 126283668) is [(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate is CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccc(I)c3)C(=O)[C@H]12.
What is the InChIKey of [(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
The InChIKey is AQRCUTRPJFKMNR-XJIUQZFPSA-N. The full InChI is InChI=1S/C17H14INO5/c1-9(20)23-8-17-6-5-12(24-17)13-14(17)16(22)19(15(13)21)11-4-2-3-10(18)7-11/h2-7,12-14H,8H2,1H3/t12-,13+,14+,17-/m1/s1.
What are the key properties of [(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
[(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate has a molecular weight of 439.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate is sourced from PubChem (CID 126283668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).