4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

C17H13FO5 — CID 7239651

IUPAC4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13FO5/c1-22-16(20)12-2-4-13(5-3-12)17(21)23-10-15(19)11-6-8-14(18)9-7-11/h2-9H,10H2,1H3
InChIKeyWSTYMUMNLHARPU-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.65
Rot. Bonds5

About 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 7239651) has the molecular formula C17H13FO5 and a molecular weight of 316.28 g/mol. Its IUPAC name is 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID7239651
Molecular FormulaC17H13FO5
Molecular Weight316.28 g/mol
Exact Mass316.07
IUPAC Name4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C17H13FO5/c1-22-16(20)12-2-4-13(5-3-12)17(21)23-10-15(19)11-6-8-14(18)9-7-11/h2-9H,10H2,1H3
InChIKeyWSTYMUMNLHARPU-UHFFFAOYSA-N
XLogP2.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 170307924
CID 170307924
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753150
[2-(4-fluorophenyl)-2-oxoethyl] N-methylcarbamate
CID 144688613
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2665366
[2-(4-fluorophenyl)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 55425854
[2-(dimethylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2115637
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 4-[[2-[4-(4-fluorophenyl)-4-oxobutanoyl]oxyacetyl]amino]benzoate
CID 7764445
[2-(4-fluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625196
1-[4-(4-fluorophenyl)phenyl]-2-methoxyethanone
CID 146011430

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 7239651) is 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is WSTYMUMNLHARPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO5/c1-22-16(20)12-2-4-13(5-3-12)17(21)23-10-15(19)11-6-8-14(18)9-7-11/h2-9H,10H2,1H3.
What are the key properties of 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 316.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 7239651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).