(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid

C20H21FO5S — CID 23218727

IUPAC(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid
SMILESCOC(C)(C)/C(=C(\C(=O)O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21FO5S/c1-20(2,26-3)18(13-8-10-16(11-9-13)27(4,24)25)17(19(22)23)14-6-5-7-15(21)12-14/h5-12H,1-4H3,(H,22,23)/b18-17-
InChIKeyJMHDNYXCSUUOOR-ZCXUNETKSA-N
MW392.45 g/mol
LogP3.65
Rot. Bonds6

About (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid

(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid (PubChem CID 23218727) has the molecular formula C20H21FO5S and a molecular weight of 392.45 g/mol. Its IUPAC name is (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid
PubChem CID23218727
Molecular FormulaC20H21FO5S
Molecular Weight392.45 g/mol
Exact Mass392.11
IUPAC Name(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid
SMILESCOC(C)(C)/C(=C(\C(=O)O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H21FO5S/c1-20(2,26-3)18(13-8-10-16(11-9-13)27(4,24)25)17(19(22)23)14-6-5-7-15(21)12-14/h5-12H,1-4H3,(H,22,23)/b18-17-
InChIKeyJMHDNYXCSUUOOR-ZCXUNETKSA-N
XLogP3.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-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

4-methoxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 54318764
2-(3-fluoroanilino)-1-(4-methylsulfonylphenyl)ethanone
CID 102007903
(Z)-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
CID 69412330
ethane-1,2-diol;3-fluorobenzoic acid;methanesulfonic acid
CID 87347628
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
3-(4-methylsulfonylanilino)benzoic acid
CID 43453294
methyl 3-fluorobenzoate
CID 521184
methyl 3-methylsulfonylbenzoate
CID 6432252
N-[2-(dimethylamino)ethyl]-N-[(3-fluorophenyl)methyl]-4-methylsulfonylbenzamide
CID 51127416
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
N-(3-fluorophenyl)-2-(4-methylsulfonylphenyl)acetamide
CID 110771361
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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid?
The IUPAC name of (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid (CID 23218727) is (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid?
The canonical SMILES for (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid is COC(C)(C)/C(=C(\C(=O)O)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid?
The InChIKey is JMHDNYXCSUUOOR-ZCXUNETKSA-N. The full InChI is InChI=1S/C20H21FO5S/c1-20(2,26-3)18(13-8-10-16(11-9-13)27(4,24)25)17(19(22)23)14-6-5-7-15(21)12-14/h5-12H,1-4H3,(H,22,23)/b18-17-.
What are the key properties of (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid?
(Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid has a molecular weight of 392.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-fluorophenyl)-4-methoxy-4-methyl-3-(4-methylsulfonylphenyl)pent-2-enoic acid is sourced from PubChem (CID 23218727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).