[2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate

C20H16O6 — CID 150700027

IUPAC[2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(C2C(=O)c3ccccc3C2=O)c1OC(C)=O
InChIInChI=1S/C20H16O6/c1-10-8-15(20(26-12(3)22)16(9-10)25-11(2)21)17-18(23)13-6-4-5-7-14(13)19(17)24/h4-9,17H,1-3H3
InChIKeyJLRDWUJWZRCHRO-UHFFFAOYSA-N
MW352.34 g/mol
LogP3.01
Rot. Bonds3

About [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate

[2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate (PubChem CID 150700027) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate
PubChem CID150700027
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Name[2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate
SMILESCC(=O)Oc1cc(C)cc(C2C(=O)c3ccccc3C2=O)c1OC(C)=O
InChIInChI=1S/C20H16O6/c1-10-8-15(20(26-12(3)22)16(9-10)25-11(2)21)17-18(23)13-6-4-5-7-14(13)19(17)24/h4-9,17H,1-3H3
InChIKeyJLRDWUJWZRCHRO-UHFFFAOYSA-N
XLogP3.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate?
The IUPAC name of [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate (CID 150700027) is [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate is CC(=O)Oc1cc(C)cc(C2C(=O)c3ccccc3C2=O)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate?
The InChIKey is JLRDWUJWZRCHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-10-8-15(20(26-12(3)22)16(9-10)25-11(2)21)17-18(23)13-6-4-5-7-14(13)19(17)24/h4-9,17H,1-3H3.
What are the key properties of [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate?
[2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate has a molecular weight of 352.34 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(1,3-dioxoinden-2-yl)-5-methylphenyl] acetate is sourced from PubChem (CID 150700027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).