[(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate

C20H20F2O4S — CID 142240580

IUPAC[(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate
SMILESCC[C@@H](OC(C)=O)/C(=C/c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20F2O4S/c1-4-20(26-13(2)23)17(11-14-5-10-18(21)19(22)12-14)15-6-8-16(9-7-15)27(3,24)25/h5-12,20H,4H2,1-3H3/b17-11+/t20-/m1/s1
InChIKeyZIMYTGMKYLPTHV-FVECTHPASA-N
MW394.44 g/mol
LogP4.25
Rot. Bonds6

About [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate

[(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate (PubChem CID 142240580) has the molecular formula C20H20F2O4S and a molecular weight of 394.44 g/mol. Its IUPAC name is [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate
PubChem CID142240580
Molecular FormulaC20H20F2O4S
Molecular Weight394.44 g/mol
Exact Mass394.11
IUPAC Name[(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate
SMILESCC[C@@H](OC(C)=O)/C(=C/c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H20F2O4S/c1-4-20(26-13(2)23)17(11-14-5-10-18(21)19(22)12-14)15-6-8-16(9-7-15)27(3,24)25/h5-12,20H,4H2,1-3H3/b17-11+/t20-/m1/s1
InChIKeyZIMYTGMKYLPTHV-FVECTHPASA-N
XLogP4.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate 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

(3,4-difluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262866
2-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736597
ethyl (E)-3-(3,4-difluorophenyl)-2-methylprop-2-enoate
CID 104503673
(E)-3-(3,4-difluorophenyl)-1-(3-methoxy-4-methylsulfonylphenyl)prop-2-en-1-one
CID 48923127
2-(2,5-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736591
3,4-difluoro-N-[(4-methylsulfonylphenyl)methyl]benzamide
CID 110784508
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
N-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-methylsulfonylbenzamide
CID 55652815
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
2-amino-N-(2-fluoro-5-methylsulfonylphenyl)-3-methylpentanamide
CID 43708238
ethyl 2-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfonylacetate
CID 64636166
(3-chloro-4-fluorophenyl)-(4-methylsulfonylphenyl)methanone
CID 21262863

Frequently Asked Questions

What is the IUPAC name of [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate?
The IUPAC name of [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate (CID 142240580) is [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate.
What is the SMILES notation for [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate?
The canonical SMILES for [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate is CC[C@@H](OC(C)=O)/C(=C/c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate?
The InChIKey is ZIMYTGMKYLPTHV-FVECTHPASA-N. The full InChI is InChI=1S/C20H20F2O4S/c1-4-20(26-13(2)23)17(11-14-5-10-18(21)19(22)12-14)15-6-8-16(9-7-15)27(3,24)25/h5-12,20H,4H2,1-3H3/b17-11+/t20-/m1/s1.
What are the key properties of [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate?
[(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate has a molecular weight of 394.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-1-(3,4-difluorophenyl)-2-(4-methylsulfonylphenyl)pent-1-en-3-yl] acetate is sourced from PubChem (CID 142240580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).