ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate

C25H24FNO4S — CID 54541796

IUPACethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccsc2)cc(F)c1C#N)c1ccccc1C
InChIInChI=1S/C25H24FNO4S/c1-3-29-25(28)9-8-23(20-7-5-4-6-17(20)2)31-24-13-19(12-22(26)21(24)14-27)30-15-18-10-11-32-16-18/h4-7,10-13,16,23H,3,8-9,15H2,1-2H3
InChIKeyZDSPGTGDRSHAOB-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.11
Rot. Bonds10

About ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate

ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate (PubChem CID 54541796) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
PubChem CID54541796
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Nameethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate
SMILESCCOC(=O)CCC(Oc1cc(OCc2ccsc2)cc(F)c1C#N)c1ccccc1C
InChIInChI=1S/C25H24FNO4S/c1-3-29-25(28)9-8-23(20-7-5-4-6-17(20)2)31-24-13-19(12-22(26)21(24)14-27)30-15-18-10-11-32-16-18/h4-7,10-13,16,23H,3,8-9,15H2,1-2H3
InChIKeyZDSPGTGDRSHAOB-UHFFFAOYSA-N
XLogP6.11
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The IUPAC name of ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate (CID 54541796) is ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate.
What is the SMILES notation for ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The canonical SMILES for ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate is CCOC(=O)CCC(Oc1cc(OCc2ccsc2)cc(F)c1C#N)c1ccccc1C.
What is the InChIKey of ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
The InChIKey is ZDSPGTGDRSHAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4S/c1-3-29-25(28)9-8-23(20-7-5-4-6-17(20)2)31-24-13-19(12-22(26)21(24)14-27)30-15-18-10-11-32-16-18/h4-7,10-13,16,23H,3,8-9,15H2,1-2H3.
What are the key properties of ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate?
ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate has a molecular weight of 453.54 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-cyano-3-fluoro-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoate is sourced from PubChem (CID 54541796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).