[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate

C16H13NO5 — CID 2861679

IUPAC[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIInChI=1S/C16H13NO5/c1-8(18)21-10-4-2-9(3-5-10)17-15(19)13-11-6-7-12(22-11)14(13)16(17)20/h2-7,11-14H,1H3
InChIKeyGZDBXDZKEVWWRH-UHFFFAOYSA-N
MW299.28 g/mol
LogP1.05
Rot. Bonds2

About [4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate

[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate (PubChem CID 2861679) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is [4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate
PubChem CID2861679
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIInChI=1S/C16H13NO5/c1-8(18)21-10-4-2-9(3-5-10)17-15(19)13-11-6-7-12(22-11)14(13)16(17)20/h2-7,11-14H,1H3
InChIKeyGZDBXDZKEVWWRH-UHFFFAOYSA-N
XLogP1.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Ethoxyphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 203808
1-(4-Methoxyphenyl)-3-(oxolan-2-yl)pyrrolidine-2,5-dione
CID 2875807
[4-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 2-methylprop-2-enoate
CID 16410432
Ethyl 2-[6-[(4-ethoxyphenyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]acetate
CID 5308172
Methyl 1-(4-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate
CID 2967353
[4-(2,5-Dioxopyrrolidin-1-yl)phenyl] acetate
CID 817953
3-(4-Methoxy-phenylcarbamoyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3147391
2-(4-Ethoxyphenyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2853944
4-[4-(hydroxymethyl)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-epoxyisoindol-2-yl]phenyl acetate
CID 2873476
3-[1,3-dioxo-8-(propan-2-ylidene)-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]phenyl acetate
CID 2888171
3-(3,5-Dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-8-en-4-yl)phenyl acetate
CID 2831244
2-(4-Ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 3043547

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate?
The IUPAC name of [4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate (CID 2861679) is [4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(O4)C3C2=O)cc1.
What is the InChIKey of [4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate?
The InChIKey is GZDBXDZKEVWWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-8(18)21-10-4-2-9(3-5-10)17-15(19)13-11-6-7-12(22-11)14(13)16(17)20/h2-7,11-14H,1H3.
What are the key properties of [4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate?
[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate has a molecular weight of 299.28 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 2861679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).