(E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid

C20H19FO6S — CID 15389153

IUPAC(E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
SMILESCCOC(=O)/C(CC(=O)O)=C(\c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H19FO6S/c1-3-27-20(24)17(12-18(22)23)19(13-4-8-15(21)9-5-13)14-6-10-16(11-7-14)28(2,25)26/h4-11H,3,12H2,1-2H3,(H,22,23)/b19-17+
InChIKeyFXWCMOXTRYGMIR-HTXNQAPBSA-N
MW406.43 g/mol
LogP3.07
Rot. Bonds7

About (E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid

(E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid (PubChem CID 15389153) has the molecular formula C20H19FO6S and a molecular weight of 406.43 g/mol. Its IUPAC name is (E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
PubChem CID15389153
Molecular FormulaC20H19FO6S
Molecular Weight406.43 g/mol
Exact Mass406.09
IUPAC Name(E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
SMILESCCOC(=O)/C(CC(=O)O)=C(\c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H19FO6S/c1-3-27-20(24)17(12-18(22)23)19(13-4-8-15(21)9-5-13)14-6-10-16(11-7-14)28(2,25)26/h4-11H,3,12H2,1-2H3,(H,22,23)/b19-17+
InChIKeyFXWCMOXTRYGMIR-HTXNQAPBSA-N
XLogP3.07
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The IUPAC name of (E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid (CID 15389153) is (E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid is CCOC(=O)/C(CC(=O)O)=C(\c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The InChIKey is FXWCMOXTRYGMIR-HTXNQAPBSA-N. The full InChI is InChI=1S/C20H19FO6S/c1-3-27-20(24)17(12-18(22)23)19(13-4-8-15(21)9-5-13)14-6-10-16(11-7-14)28(2,25)26/h4-11H,3,12H2,1-2H3,(H,22,23)/b19-17+.
What are the key properties of (E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid?
(E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid has a molecular weight of 406.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethoxycarbonyl-4-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid is sourced from PubChem (CID 15389153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).