methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate

C22H18F2O6S — CID 71704790

IUPACmethyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(O)cc1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O
InChIInChI=1S/C22H18F2O6S/c1-29-20(27)10-16(12-2-5-14(25)6-3-12)22-21(28)18(26)9-15(30-22)11-31-19-7-4-13(23)8-17(19)24/h2-9,16,25,28H,10-11H2,1H3
InChIKeyPCKIXFWSKBWUIB-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.32
Rot. Bonds7

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

methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate (PubChem CID 71704790) has the molecular formula C22H18F2O6S and a molecular weight of 448.44 g/mol. Its IUPAC name is methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
PubChem CID71704790
Molecular FormulaC22H18F2O6S
Molecular Weight448.44 g/mol
Exact Mass448.08
IUPAC Namemethyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(O)cc1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O
InChIInChI=1S/C22H18F2O6S/c1-29-20(27)10-16(12-2-5-14(25)6-3-12)22-21(28)18(26)9-15(30-22)11-31-19-7-4-13(23)8-17(19)24/h2-9,16,25,28H,10-11H2,1H3
InChIKeyPCKIXFWSKBWUIB-UHFFFAOYSA-N
XLogP4.32
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate (CID 71704790) is methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate is COC(=O)CC(c1ccc(O)cc1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1O.
What is the InChIKey of methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is PCKIXFWSKBWUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2O6S/c1-29-20(27)10-16(12-2-5-14(25)6-3-12)22-21(28)18(26)9-15(30-22)11-31-19-7-4-13(23)8-17(19)24/h2-9,16,25,28H,10-11H2,1H3.
What are the key properties of methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate?
methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 448.44 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(2,4-difluorophenyl)sulfanylmethyl]-3-hydroxy-4-oxopyran-2-yl]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 71704790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).