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

C20H13NO6 — CID 987433

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1
InChIInChI=1S/C20H13NO6/c1-10-17(21-19(24)13-5-3-4-6-14(13)20(21)25)18(23)15-8-7-12(27-11(2)22)9-16(15)26-10/h3-9H,1-2H3
InChIKeyAZFUKPSFXJUWLO-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.83
Rot. Bonds2

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

[3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate (PubChem CID 987433) has the molecular formula C20H13NO6 and a molecular weight of 363.33 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
PubChem CID987433
Molecular FormulaC20H13NO6
Molecular Weight363.33 g/mol
Exact Mass363.07
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1
InChIInChI=1S/C20H13NO6/c1-10-17(21-19(24)13-5-3-4-6-14(13)20(21)25)18(23)15-8-7-12(27-11(2)22)9-16(15)26-10/h3-9H,1-2H3
InChIKeyAZFUKPSFXJUWLO-UHFFFAOYSA-N
XLogP2.83
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.83
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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Related Compounds

2-(7-ethoxy-2-methyl-4-oxochromen-3-yl)isoindole-1,3-dione
CID 2418812
(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 728465
[3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
CID 5035824
(7-oxo-5H-isochromeno[4,3-b]chromen-10-yl) acetate
CID 71371839
[3-(2-methoxyphenyl)-4-oxochromen-7-yl] 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate
CID 1332781
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl] 4-methylbenzoate
CID 2936402
ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate
CID 30105048
ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate
CID 14844856
[2-oxo-4-(2-phenylethenyl)chromen-7-yl] acetate
CID 91605993
[3-(4-chlorophenyl)-2-methyl-4-oxochromen-7-yl] 2-chlorobenzoate
CID 2014694

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate (CID 987433) is [3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(N3C(=O)c4ccccc4C3=O)c(C)oc2c1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate?
The InChIKey is AZFUKPSFXJUWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO6/c1-10-17(21-19(24)13-5-3-4-6-14(13)20(21)25)18(23)15-8-7-12(27-11(2)22)9-16(15)26-10/h3-9H,1-2H3.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate?
[3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate has a molecular weight of 363.33 g/mol, XLogP of 2.83, 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-methyl-4-oxochromen-7-yl] acetate is sourced from PubChem (CID 987433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).