methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate

C17H17FO3 — CID 150135778

IUPACmethyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
SMILESCOC(=O)CCCc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C17H17FO3/c1-20-17(19)9-5-6-13-10-11-15(18)16(12-13)21-14-7-3-2-4-8-14/h2-4,7-8,10-12H,5-6,9H2,1H3
InChIKeyFCFBTIUPHFRBPH-UHFFFAOYSA-N
MW288.32 g/mol
LogP4.11
Rot. Bonds6

About methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate

methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate (PubChem CID 150135778) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
PubChem CID150135778
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Namemethyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
SMILESCOC(=O)CCCc1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C17H17FO3/c1-20-17(19)9-5-6-13-10-11-15(18)16(12-13)21-14-7-3-2-4-8-14/h2-4,7-8,10-12H,5-6,9H2,1H3
InChIKeyFCFBTIUPHFRBPH-UHFFFAOYSA-N
XLogP4.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate?
The IUPAC name of methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate (CID 150135778) is methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate.
What is the SMILES notation for methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate?
The canonical SMILES for methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate is COC(=O)CCCc1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate?
The InChIKey is FCFBTIUPHFRBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3/c1-20-17(19)9-5-6-13-10-11-15(18)16(12-13)21-14-7-3-2-4-8-14/h2-4,7-8,10-12H,5-6,9H2,1H3.
What are the key properties of methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate?
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate has a molecular weight of 288.32 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate is sourced from PubChem (CID 150135778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).