ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate

C24H25FO3S — CID 143993028

IUPACethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2ccc(F)cc2c(Oc2ccc(SCC)cc2)c1C
InChIInChI=1S/C24H25FO3S/c1-4-27-23(26)13-7-17-14-18-6-8-19(25)15-22(18)24(16(17)3)28-20-9-11-21(12-10-20)29-5-2/h6,8-12,14-15H,4-5,7,13H2,1-3H3
InChIKeyUXKCMOZASRFNMW-UHFFFAOYSA-N
MW412.53 g/mol
LogP6.69
Rot. Bonds8

About ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate

ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate (PubChem CID 143993028) has the molecular formula C24H25FO3S and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate
PubChem CID143993028
Molecular FormulaC24H25FO3S
Molecular Weight412.53 g/mol
Exact Mass412.15
IUPAC Nameethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2ccc(F)cc2c(Oc2ccc(SCC)cc2)c1C
InChIInChI=1S/C24H25FO3S/c1-4-27-23(26)13-7-17-14-18-6-8-19(25)15-22(18)24(16(17)3)28-20-9-11-21(12-10-20)29-5-2/h6,8-12,14-15H,4-5,7,13H2,1-3H3
InChIKeyUXKCMOZASRFNMW-UHFFFAOYSA-N
XLogP6.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate (CID 143993028) is ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate is CCOC(=O)CCc1cc2ccc(F)cc2c(Oc2ccc(SCC)cc2)c1C.
What is the InChIKey of ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate?
The InChIKey is UXKCMOZASRFNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO3S/c1-4-27-23(26)13-7-17-14-18-6-8-19(25)15-22(18)24(16(17)3)28-20-9-11-21(12-10-20)29-5-2/h6,8-12,14-15H,4-5,7,13H2,1-3H3.
What are the key properties of ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate?
ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate has a molecular weight of 412.53 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-ethylsulfanylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate is sourced from PubChem (CID 143993028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).