[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate

C18H17FO4 — CID 8646530

IUPAC[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1ccc(C)cc1C
InChIInChI=1S/C18H17FO4/c1-11-4-6-14(12(2)8-11)18(21)23-10-16(20)15-9-13(19)5-7-17(15)22-3/h4-9H,10H2,1-3H3
InChIKeyJQRBPPLELFWFFB-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.49
Rot. Bonds5

About [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 8646530) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID8646530
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)c1ccc(C)cc1C
InChIInChI=1S/C18H17FO4/c1-11-4-6-14(12(2)8-11)18(21)23-10-16(20)15-9-13(19)5-7-17(15)22-3/h4-9H,10H2,1-3H3
InChIKeyJQRBPPLELFWFFB-UHFFFAOYSA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840385
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597308
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233789
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18145228
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 7235698
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 1,2-dihydroacenaphthylene-5-carboxylate
CID 16612168
2-amino-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 79002350
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 17468448
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46509531
2-(2,3-dimethylphenoxy)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43413586

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate (CID 8646530) is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate is COc1ccc(F)cc1C(=O)COC(=O)c1ccc(C)cc1C.
What is the InChIKey of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is JQRBPPLELFWFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-11-4-6-14(12(2)8-11)18(21)23-10-16(20)15-9-13(19)5-7-17(15)22-3/h4-9H,10H2,1-3H3.
What are the key properties of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate?
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate has a molecular weight of 316.33 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 8646530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).