ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate

C23H24FNO3S — CID 118326542

IUPACethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C)s2)cn1
InChIInChI=1S/C23H24FNO3S/c1-3-27-23(26)6-4-5-19-9-10-20(14-25-19)28-15-17-13-18(24)8-11-21(17)22-12-7-16(2)29-22/h7-14H,3-6,15H2,1-2H3
InChIKeySYJGULIRKGTQJN-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.72
Rot. Bonds9

About ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate

ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate (PubChem CID 118326542) has the molecular formula C23H24FNO3S and a molecular weight of 413.51 g/mol. Its IUPAC name is ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate
PubChem CID118326542
Molecular FormulaC23H24FNO3S
Molecular Weight413.51 g/mol
Exact Mass413.15
IUPAC Nameethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate
SMILESCCOC(=O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C)s2)cn1
InChIInChI=1S/C23H24FNO3S/c1-3-27-23(26)6-4-5-19-9-10-20(14-25-19)28-15-17-13-18(24)8-11-21(17)22-12-7-16(2)29-22/h7-14H,3-6,15H2,1-2H3
InChIKeySYJGULIRKGTQJN-UHFFFAOYSA-N
XLogP5.72
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate (CID 118326542) is ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate is CCOC(=O)CCCc1ccc(OCc2cc(F)ccc2-c2ccc(C)s2)cn1.
What is the InChIKey of ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate?
The InChIKey is SYJGULIRKGTQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3S/c1-3-27-23(26)6-4-5-19-9-10-20(14-25-19)28-15-17-13-18(24)8-11-21(17)22-12-7-16(2)29-22/h7-14H,3-6,15H2,1-2H3.
What are the key properties of ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate?
ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate has a molecular weight of 413.51 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[5-fluoro-2-(5-methylthiophen-2-yl)phenyl]methoxy]-2-pyridinyl]butanoate is sourced from PubChem (CID 118326542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).