[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate

C17H15FO5 — CID 2511319

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C17H15FO5/c1-21-15-8-7-11(9-16(15)22-2)14(19)10-23-17(20)12-5-3-4-6-13(12)18/h3-9H,10H2,1-2H3
InChIKeyIWILUMOICBXVPC-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.88
Rot. Bonds6

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate (PubChem CID 2511319) has the molecular formula C17H15FO5 and a molecular weight of 318.30 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
PubChem CID2511319
Molecular FormulaC17H15FO5
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2F)cc1OC
InChIInChI=1S/C17H15FO5/c1-21-15-8-7-11(9-16(15)22-2)14(19)10-23-17(20)12-5-3-4-6-13(12)18/h3-9H,10H2,1-2H3
InChIKeyIWILUMOICBXVPC-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7679231
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597334
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 8568876
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985545
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 7491072
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 18171085
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-methoxybenzoate
CID 2510229
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate (CID 2511319) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate is COc1ccc(C(=O)COC(=O)c2ccccc2F)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is IWILUMOICBXVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO5/c1-21-15-8-7-11(9-16(15)22-2)14(19)10-23-17(20)12-5-3-4-6-13(12)18/h3-9H,10H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 318.30 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 2511319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).