(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate

C12H9F5O4 — CID 91741492

IUPAC(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCOc1ccc(C(C)=O)c(OC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H9F5O4/c1-6(18)8-4-3-7(20-2)5-9(8)21-10(19)11(13,14)12(15,16)17/h3-5H,1-2H3
InChIKeyGDOUHPJDCMCTMM-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.00
Rot. Bonds4

About (2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate

(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91741492) has the molecular formula C12H9F5O4 and a molecular weight of 312.19 g/mol. Its IUPAC name is (2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
PubChem CID91741492
Molecular FormulaC12H9F5O4
Molecular Weight312.19 g/mol
Exact Mass312.04
IUPAC Name(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
SMILESCOc1ccc(C(C)=O)c(OC(=O)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H9F5O4/c1-6(18)8-4-3-7(20-2)5-9(8)21-10(19)11(13,14)12(15,16)17/h3-5H,1-2H3
InChIKeyGDOUHPJDCMCTMM-UHFFFAOYSA-N
XLogP3.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyl-4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91745219
(2-formyl-4-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91721178
1-[4-methoxy-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanone
CID 82001830
(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate
CID 17409562
1-(4-methoxy-2-trimethylsilyloxyphenyl)ethanone
CID 6425501
[4-(2,2,3,3,3-pentafluoropropanoyloxy)-3-(2,2,2-trifluoroacetyl)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91748761
1-(4-methoxy-2-pentan-3-yloxyphenyl)ethanone
CID 82001376
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
(2-acetyl-5-methoxycarbonyloxyphenyl) methyl carbonate
CID 15365306
1-(2,4-dimethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146006273
(4-fluoro-2-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91717601

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of (2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate (CID 91741492) is (2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for (2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for (2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate is COc1ccc(C(C)=O)c(OC(=O)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of (2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is GDOUHPJDCMCTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O4/c1-6(18)8-4-3-7(20-2)5-9(8)21-10(19)11(13,14)12(15,16)17/h3-5H,1-2H3.
What are the key properties of (2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate?
(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 312.19 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91741492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).