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

C24H25FO5S — CID 59326610

IUPACethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2ccc(F)cc2c(Oc2ccc(S(=O)(=O)CC)cc2)c1C
InChIInChI=1S/C24H25FO5S/c1-4-29-23(26)13-7-17-14-18-6-8-19(25)15-22(18)24(16(17)3)30-20-9-11-21(12-10-20)31(27,28)5-2/h6,8-12,14-15H,4-5,7,13H2,1-3H3
InChIKeyCEPPFWJQRZWSJL-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.37
Rot. Bonds8

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

ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate (PubChem CID 59326610) has the molecular formula C24H25FO5S and a molecular weight of 444.52 g/mol. Its IUPAC name is ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate
PubChem CID59326610
Molecular FormulaC24H25FO5S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Nameethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2ccc(F)cc2c(Oc2ccc(S(=O)(=O)CC)cc2)c1C
InChIInChI=1S/C24H25FO5S/c1-4-29-23(26)13-7-17-14-18-6-8-19(25)15-22(18)24(16(17)3)30-20-9-11-21(12-10-20)31(27,28)5-2/h6,8-12,14-15H,4-5,7,13H2,1-3H3
InChIKeyCEPPFWJQRZWSJL-UHFFFAOYSA-N
XLogP5.37
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate?
The IUPAC name of ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate (CID 59326610) is ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate is CCOC(=O)CCc1cc2ccc(F)cc2c(Oc2ccc(S(=O)(=O)CC)cc2)c1C.
What is the InChIKey of ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate?
The InChIKey is CEPPFWJQRZWSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO5S/c1-4-29-23(26)13-7-17-14-18-6-8-19(25)15-22(18)24(16(17)3)30-20-9-11-21(12-10-20)31(27,28)5-2/h6,8-12,14-15H,4-5,7,13H2,1-3H3.
What are the key properties of ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate?
ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate has a molecular weight of 444.52 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(4-ethylsulfonylphenoxy)-6-fluoro-3-methylnaphthalen-2-yl]propanoate is sourced from PubChem (CID 59326610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).