(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate

C16H12F2O4 — CID 17409562

IUPAC(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate
SMILESCOc1ccc(C(C)=O)c(OC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C16H12F2O4/c1-9(19)12-6-4-11(21-2)8-15(12)22-16(20)13-5-3-10(17)7-14(13)18/h3-8H,1-2H3
InChIKeyJITJYXVKCOHDED-UHFFFAOYSA-N
MW306.26 g/mol
LogP3.40
Rot. Bonds4

About (2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate

(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate (PubChem CID 17409562) has the molecular formula C16H12F2O4 and a molecular weight of 306.26 g/mol. Its IUPAC name is (2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate.

Molecular Properties

Compound Name(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate
PubChem CID17409562
Molecular FormulaC16H12F2O4
Molecular Weight306.26 g/mol
Exact Mass306.07
IUPAC Name(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate
SMILESCOc1ccc(C(C)=O)c(OC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C16H12F2O4/c1-9(19)12-6-4-11(21-2)8-15(12)22-16(20)13-5-3-10(17)7-14(13)18/h3-8H,1-2H3
InChIKeyJITJYXVKCOHDED-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
1-[2-(2,4-dimethoxyphenyl)-5-fluorophenyl]ethanone
CID 175647044
(2-acetyl-5-methoxyphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 91741492
1-[2-(2,5-dimethoxyphenyl)-5-fluorophenyl]ethanone
CID 175647048
(2-acetyl-5-methoxyphenyl) 2-fluoro-5-methylbenzenesulfonate
CID 39618426
1-(4-methoxy-2-trimethylsilyloxyphenyl)ethanone
CID 6425501
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
1-(4-methoxy-2-pentan-3-yloxyphenyl)ethanone
CID 82001376
(2,4-dimethoxyphenyl)-(5-fluoro-2-methoxyphenyl)methanone
CID 43339638
2-(2,4-difluorophenoxy)-1-(2,4-dimethoxyphenyl)ethanone
CID 78790506
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
(2-acetyl-5-methoxycarbonyloxyphenyl) methyl carbonate
CID 15365306

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate?
The IUPAC name of (2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate (CID 17409562) is (2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate.
What is the SMILES notation for (2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate?
The canonical SMILES for (2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate is COc1ccc(C(C)=O)c(OC(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of (2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate?
The InChIKey is JITJYXVKCOHDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O4/c1-9(19)12-6-4-11(21-2)8-15(12)22-16(20)13-5-3-10(17)7-14(13)18/h3-8H,1-2H3.
What are the key properties of (2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate?
(2-acetyl-5-methoxyphenyl) 2,4-difluorobenzoate has a molecular weight of 306.26 g/mol, XLogP of 3.40, 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) 2,4-difluorobenzoate is sourced from PubChem (CID 17409562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).