2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate
Basic information
- CAS
5218-91-7- Standard SMILES
CC(=O)Oc1ccc2c(c1)OC(C)(C)C(c1ccc(F)cc1)=C2C- InChIKey
HAPOCDJXLNLUQM-UHFFFAOYSA-N- Molecular formula
- C20H19FO3
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.13182263
Overview
2,2,4-trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2, 2 and 4 and a 4-fluorophenyl group at position 3 respectively. It is a member of chromenes, an acetate ester and a member of monofluorobenzenes.
Names & identifiers
- Preferred name
- 2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate
- IUPAC
- [3-(4-fluorophenyl)-2,2,4-trimethylchromen-7-yl] acetate
Names & synonyms
2,2,4-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetateCHEBI:795767-acetoxy-3-(4-fluoro-phenyl)-2,2,4-trimethyl-2H-chromeneRefChem:808765218-91-7[3-(4-fluorophenyl)-2,2,4-trimethylchromen-7-yl] acetate3-(4-fluorophenyl)-2,2,4-trimethyl-2H-1-benzopyran-7-yl acetateDTXSID90966545NSC80625NSC-80625Q27148691
Database identifiers
- CAS
5218-91-7- PubChem CID
- 255266
- DTXSID
DTXSID90966545- ChEBI
CHEBI:79576- Nikkaji
- J2.791.788G
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 517
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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