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

C18H17NO5 — CID 2888041

IUPAC[3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)c1
InChIInChI=1S/C18H17NO5/c1-10(20)23-12-6-4-5-11(9-12)19-15(21)13-14(16(19)22)18(3)8-7-17(13,2)24-18/h4-9,13-14H,1-3H3
InChIKeyZTDNVMSMAVGYJS-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.83
Rot. Bonds2

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

[3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate (PubChem CID 2888041) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is [3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate
PubChem CID2888041
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name[3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)c1
InChIInChI=1S/C18H17NO5/c1-10(20)23-12-6-4-5-11(9-12)19-15(21)13-14(16(19)22)18(3)8-7-17(13,2)24-18/h4-9,13-14H,1-3H3
InChIKeyZTDNVMSMAVGYJS-UHFFFAOYSA-N
XLogP1.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of [3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate?
The IUPAC name of [3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate (CID 2888041) is [3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)C3C(C2=O)C2(C)C=CC3(C)O2)c1.
What is the InChIKey of [3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate?
The InChIKey is ZTDNVMSMAVGYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-10(20)23-12-6-4-5-11(9-12)19-15(21)13-14(16(19)22)18(3)8-7-17(13,2)24-18/h4-9,13-14H,1-3H3.
What are the key properties of [3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate?
[3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate has a molecular weight of 327.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 2888041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).