[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate

C17H17FO2 — CID 70521640

IUPAC[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C17H17FO2/c1-10-7-12(3)17(20-13(4)19)15(8-10)14-5-6-16(18)11(2)9-14/h5-9H,1-4H3
InChIKeyOCGOOHZEDOTGAD-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.34
Rot. Bonds2

About [2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate

[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate (PubChem CID 70521640) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is [2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate.

Molecular Properties

Compound Name[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate
PubChem CID70521640
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate
SMILESCC(=O)Oc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C17H17FO2/c1-10-7-12(3)17(20-13(4)19)15(8-10)14-5-6-16(18)11(2)9-14/h5-9H,1-4H3
InChIKeyOCGOOHZEDOTGAD-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate?
The IUPAC name of [2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate (CID 70521640) is [2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate.
What is the SMILES notation for [2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate?
The canonical SMILES for [2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate is CC(=O)Oc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of [2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate?
The InChIKey is OCGOOHZEDOTGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-10-7-12(3)17(20-13(4)19)15(8-10)14-5-6-16(18)11(2)9-14/h5-9H,1-4H3.
What are the key properties of [2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate?
[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate has a molecular weight of 272.32 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl] acetate is sourced from PubChem (CID 70521640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).