(Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid

C35H28F4O10S2 — CID 157092302

IUPAC(Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid
SMILESCOS(=O)c1ccc(/C(COC(=O)/C(=C(\COCO)c2ccc(OS(C)=O)cc2)c2ccc(F)c(F)c2)=C(/C(=O)O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C35H28F4O10S2/c1-46-51(45)25-11-5-21(6-12-25)27(32(34(41)42)22-7-13-28(36)30(38)15-22)18-48-35(43)33(23-8-14-29(37)31(39)16-23)26(17-47-19-40)20-3-9-24(10-4-20)49-50(2)44/h3-16,40H,17-19H2,1-2H3,(H,41,42)/b32-27+,33-26+
InChIKeyAEUMOSDJSNBWRZ-KSEKSHHJSA-N
MW748.73 g/mol
LogP5.70
Rot. Bonds15

About (Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid

(Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid (PubChem CID 157092302) has the molecular formula C35H28F4O10S2 and a molecular weight of 748.73 g/mol. Its IUPAC name is (Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid
PubChem CID157092302
Molecular FormulaC35H28F4O10S2
Molecular Weight748.73 g/mol
Exact Mass748.11
IUPAC Name(Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid
SMILESCOS(=O)c1ccc(/C(COC(=O)/C(=C(\COCO)c2ccc(OS(C)=O)cc2)c2ccc(F)c(F)c2)=C(/C(=O)O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C35H28F4O10S2/c1-46-51(45)25-11-5-21(6-12-25)27(32(34(41)42)22-7-13-28(36)30(38)15-22)18-48-35(43)33(23-8-14-29(37)31(39)16-23)26(17-47-19-40)20-3-9-24(10-4-20)49-50(2)44/h3-16,40H,17-19H2,1-2H3,(H,41,42)/b32-27+,33-26+
InChIKeyAEUMOSDJSNBWRZ-KSEKSHHJSA-N
XLogP5.70
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.73
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
CID 68659315
[(E)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)but-2-enyl] (E)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoate
CID 68659271
[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate
CID 11678392
2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide
CID 69040443
2-(3,4-difluorophenoxy)-1-(3,4-difluorophenyl)ethanone
CID 43612522
(4-methoxyphenyl) 4-methoxybenzenesulfinate
CID 20694096
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
3,4-difluorobenzenecarboperoxoic acid
CID 171800921
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl 3,4-difluorobenzoate
CID 16869952
2-fluoro-4-methoxycarbonyl-1-[[(4-methoxyphenyl)methyl-sulfinatoamino]methyl]benzene
CID 126507977
ethyl 2-[3-fluoro-4-(methoxymethoxy)phenyl]-3-phenylpent-2-enoate
CID 90914839

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid?
The IUPAC name of (Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid (CID 157092302) is (Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid?
The canonical SMILES for (Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid is COS(=O)c1ccc(/C(COC(=O)/C(=C(\COCO)c2ccc(OS(C)=O)cc2)c2ccc(F)c(F)c2)=C(/C(=O)O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid?
The InChIKey is AEUMOSDJSNBWRZ-KSEKSHHJSA-N. The full InChI is InChI=1S/C35H28F4O10S2/c1-46-51(45)25-11-5-21(6-12-25)27(32(34(41)42)22-7-13-28(36)30(38)15-22)18-48-35(43)33(23-8-14-29(37)31(39)16-23)26(17-47-19-40)20-3-9-24(10-4-20)49-50(2)44/h3-16,40H,17-19H2,1-2H3,(H,41,42)/b32-27+,33-26+.
What are the key properties of (Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid?
(Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid has a molecular weight of 748.73 g/mol, XLogP of 5.70, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-difluorophenyl)-4-[(Z)-2-(3,4-difluorophenyl)-4-(hydroxymethoxy)-3-(4-methylsulfinyloxyphenyl)but-2-enoyl]oxy-3-(4-methoxysulfinylphenyl)but-2-enoic acid is sourced from PubChem (CID 157092302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).