methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate

C28H19F7O2S — CID 86694970

IUPACmethyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(Sc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1C
InChIInChI=1S/C28H19F7O2S/c1-15-18(10-25(36)37-2)9-17-3-6-21(29)14-24(17)26(15)16-4-7-22(8-5-16)38-23-12-19(27(30,31)32)11-20(13-23)28(33,34)35/h3-9,11-14H,10H2,1-2H3
InChIKeyQZOIDDRCWSQFAZ-UHFFFAOYSA-N
MW552.51 g/mol
LogP8.86
Rot. Bonds5

About methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate

methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate (PubChem CID 86694970) has the molecular formula C28H19F7O2S and a molecular weight of 552.51 g/mol. Its IUPAC name is methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
PubChem CID86694970
Molecular FormulaC28H19F7O2S
Molecular Weight552.51 g/mol
Exact Mass552.10
IUPAC Namemethyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate
SMILESCOC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(Sc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1C
InChIInChI=1S/C28H19F7O2S/c1-15-18(10-25(36)37-2)9-17-3-6-21(29)14-24(17)26(15)16-4-7-22(8-5-16)38-23-12-19(27(30,31)32)11-20(13-23)28(33,34)35/h3-9,11-14H,10H2,1-2H3
InChIKeyQZOIDDRCWSQFAZ-UHFFFAOYSA-N
XLogP8.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The IUPAC name of methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate (CID 86694970) is methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate is COC(=O)Cc1cc2ccc(F)cc2c(-c2ccc(Sc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1C.
What is the InChIKey of methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
The InChIKey is QZOIDDRCWSQFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F7O2S/c1-15-18(10-25(36)37-2)9-17-3-6-21(29)14-24(17)26(15)16-4-7-22(8-5-16)38-23-12-19(27(30,31)32)11-20(13-23)28(33,34)35/h3-9,11-14H,10H2,1-2H3.
What are the key properties of methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate?
methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate has a molecular weight of 552.51 g/mol, XLogP of 8.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]-6-fluoro-3-methylnaphthalen-2-yl]acetate is sourced from PubChem (CID 86694970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).