methyl 4-[3-(4-fluorophenyl)propyl]benzoate

C17H17FO2 — CID 58531347

IUPACmethyl 4-[3-(4-fluorophenyl)propyl]benzoate
SMILESCOC(=O)c1ccc(CCCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FO2/c1-20-17(19)15-9-5-13(6-10-15)3-2-4-14-7-11-16(18)12-8-14/h5-12H,2-4H2,1H3
InChIKeyHXKJGTJIRJRQBJ-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.79
Rot. Bonds5

About methyl 4-[3-(4-fluorophenyl)propyl]benzoate

methyl 4-[3-(4-fluorophenyl)propyl]benzoate (PubChem CID 58531347) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is methyl 4-[3-(4-fluorophenyl)propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-fluorophenyl)propyl]benzoate
PubChem CID58531347
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Namemethyl 4-[3-(4-fluorophenyl)propyl]benzoate
SMILESCOC(=O)c1ccc(CCCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FO2/c1-20-17(19)15-9-5-13(6-10-15)3-2-4-14-7-11-16(18)12-8-14/h5-12H,2-4H2,1H3
InChIKeyHXKJGTJIRJRQBJ-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
CID 170307924
CID 170307924
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672
methyl 4-[4-(4-fluorobenzoyl)phenyl]butanoate
CID 10756621
methyl 4-hex-5-enylbenzoate
CID 15527474
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
bis(4-fluorophenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 164747709
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
methyl 4-[[2-[3-(4-fluorophenyl)propanoyloxy]acetyl]amino]benzoate
CID 8551955

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-fluorophenyl)propyl]benzoate?
The IUPAC name of methyl 4-[3-(4-fluorophenyl)propyl]benzoate (CID 58531347) is methyl 4-[3-(4-fluorophenyl)propyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-fluorophenyl)propyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-fluorophenyl)propyl]benzoate is COC(=O)c1ccc(CCCc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-fluorophenyl)propyl]benzoate?
The InChIKey is HXKJGTJIRJRQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-20-17(19)15-9-5-13(6-10-15)3-2-4-14-7-11-16(18)12-8-14/h5-12H,2-4H2,1H3.
What are the key properties of methyl 4-[3-(4-fluorophenyl)propyl]benzoate?
methyl 4-[3-(4-fluorophenyl)propyl]benzoate has a molecular weight of 272.32 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-fluorophenyl)propyl]benzoate is sourced from PubChem (CID 58531347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).