[3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate

C21H15NO6 — CID 2211859

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1C
InChIInChI=1S/C21H15NO6/c1-10-16(28-12(3)23)9-8-15-18(24)17(11(2)27-19(10)15)22-20(25)13-6-4-5-7-14(13)21(22)26/h4-9H,1-3H3
InChIKeyAHZGLZLLNIIYFJ-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.14
Rot. Bonds2

About [3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate

[3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate (PubChem CID 2211859) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate
PubChem CID2211859
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1C
InChIInChI=1S/C21H15NO6/c1-10-16(28-12(3)23)9-8-15-18(24)17(11(2)27-19(10)15)22-20(25)13-6-4-5-7-14(13)21(22)26/h4-9H,1-3H3
InChIKeyAHZGLZLLNIIYFJ-UHFFFAOYSA-N
XLogP3.14
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate (CID 2211859) is [3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1C.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate?
The InChIKey is AHZGLZLLNIIYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c1-10-16(28-12(3)23)9-8-15-18(24)17(11(2)27-19(10)15)22-20(25)13-6-4-5-7-14(13)21(22)26/h4-9H,1-3H3.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate?
[3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate has a molecular weight of 377.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-2,8-dimethyl-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 2211859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).