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

C36H28F4O10S2 — CID 68659315

IUPAC4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
SMILESCC(=O)OCC(=C(C(=O)OCC(=C(C(=O)O)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C36H28F4O10S2/c1-20(41)49-18-28(22-6-12-26(13-7-22)52(3,47)48)34(24-9-15-30(38)32(40)17-24)36(44)50-19-27(21-4-10-25(11-5-21)51(2,45)46)33(35(42)43)23-8-14-29(37)31(39)16-23/h4-17H,18-19H2,1-3H3,(H,42,43)
InChIKeyFHEJGSCDXUNMQW-UHFFFAOYSA-N
MW760.74 g/mol
LogP5.76
Rot. Bonds12

About 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

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 (PubChem CID 68659315) has the molecular formula C36H28F4O10S2 and a molecular weight of 760.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
PubChem CID68659315
Molecular FormulaC36H28F4O10S2
Molecular Weight760.74 g/mol
Exact Mass760.11
IUPAC Name4-[4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoic acid
SMILESCC(=O)OCC(=C(C(=O)OCC(=C(C(=O)O)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C36H28F4O10S2/c1-20(41)49-18-28(22-6-12-26(13-7-22)52(3,47)48)34(24-9-15-30(38)32(40)17-24)36(44)50-19-27(21-4-10-25(11-5-21)51(2,45)46)33(35(42)43)23-8-14-29(37)31(39)16-23/h4-17H,18-19H2,1-3H3,(H,42,43)
InChIKeyFHEJGSCDXUNMQW-UHFFFAOYSA-N
XLogP5.76
TPSA158.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.74
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

[(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
6-[(Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoyl]oxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 11542411
[(Z)-3-(3,4-difluorophenyl)-4-methoxy-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] 2-propyloctanoate
CID 11678392
[2-(4-fluorophenyl)-4-hydroxy-3-(4-methylsulfonylphenyl)but-2-enyl] acetate
CID 68819930
2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide
CID 69040443
(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
(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
(Z)-4-acetyloxy-3-[4-(chloromethylsulfonyl)phenyl]-2-phenylbut-2-enoic acid
CID 11675901
4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764
6-nitrooxyhexyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate;octyl (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 159788565
[3-(4-fluorophenyl)-4-[methyl-(2-methyl-2-sulfanylpropyl)amino]-2-(4-methylsulfonylphenyl)-4-oxobut-2-enyl] acetate
CID 73462508
5,6-dinitrooxyhexyl 4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoate
CID 72804120

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCC(=C(C(=O)OCC(=C(C(=O)O)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 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?
The InChIKey is FHEJGSCDXUNMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F4O10S2/c1-20(41)49-18-28(22-6-12-26(13-7-22)52(3,47)48)34(24-9-15-30(38)32(40)17-24)36(44)50-19-27(21-4-10-25(11-5-21)51(2,45)46)33(35(42)43)23-8-14-29(37)31(39)16-23/h4-17H,18-19H2,1-3H3,(H,42,43).
What are the key properties of 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?
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 has a molecular weight of 760.74 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68659315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).