[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate

C20H18O3 — CID 845934

IUPAC[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate
SMILESCC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
InChIInChI=1S/C20H18O3/c1-11-9-12(2)17(13(3)10-11)18-19(22)15-7-5-6-8-16(15)20(18)23-14(4)21/h5-10H,1-4H3
InChIKeyCYSZMKSQBPQJOR-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.24
Rot. Bonds2

About [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate

[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate (PubChem CID 845934) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate.

Molecular Properties

Compound Name[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate
PubChem CID845934
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate
SMILESCC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
InChIInChI=1S/C20H18O3/c1-11-9-12(2)17(13(3)10-11)18-19(22)15-7-5-6-8-16(15)20(18)23-14(4)21/h5-10H,1-4H3
InChIKeyCYSZMKSQBPQJOR-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate?
The IUPAC name of [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate (CID 845934) is [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate.
What is the SMILES notation for [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate?
The canonical SMILES for [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate is CC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21.
What is the InChIKey of [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate?
The InChIKey is CYSZMKSQBPQJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-11-9-12(2)17(13(3)10-11)18-19(22)15-7-5-6-8-16(15)20(18)23-14(4)21/h5-10H,1-4H3.
What are the key properties of [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate?
[3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate has a molecular weight of 306.36 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(2,4,6-trimethylphenyl)inden-1-yl] acetate is sourced from PubChem (CID 845934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).