methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate

C22H18F2O5S — CID 91973146

IUPACmethyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O
InChIInChI=1S/C22H18F2O5S/c1-28-20(26)11-18(13-2-4-14(23)5-3-13)22-21(27)19(25)10-16(29-22)12-30-17-8-6-15(24)7-9-17/h2-10,18,27H,11-12H2,1H3
InChIKeyAJWVXZBQWDYRHQ-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.61
Rot. Bonds7

About methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate

methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate (PubChem CID 91973146) has the molecular formula C22H18F2O5S and a molecular weight of 432.44 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
PubChem CID91973146
Molecular FormulaC22H18F2O5S
Molecular Weight432.44 g/mol
Exact Mass432.08
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O
InChIInChI=1S/C22H18F2O5S/c1-28-20(26)11-18(13-2-4-14(23)5-3-13)22-21(27)19(25)10-16(29-22)12-30-17-8-6-15(24)7-9-17/h2-10,18,27H,11-12H2,1H3
InChIKeyAJWVXZBQWDYRHQ-UHFFFAOYSA-N
XLogP4.61
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate (CID 91973146) is methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate is COC(=O)CC(c1ccc(F)cc1)c1oc(CSc2ccc(F)cc2)cc(=O)c1O.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?
The InChIKey is AJWVXZBQWDYRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O5S/c1-28-20(26)11-18(13-2-4-14(23)5-3-13)22-21(27)19(25)10-16(29-22)12-30-17-8-6-15(24)7-9-17/h2-10,18,27H,11-12H2,1H3.
What are the key properties of methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate?
methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate has a molecular weight of 432.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[6-[(4-fluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]propanoate is sourced from PubChem (CID 91973146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).