(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid

C21H19F3O6S — CID 21262883

IUPAC(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid
SMILESCCOC(=O)/C(CC(=O)O)=C(/c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H19F3O6S/c1-3-30-20(27)17(12-18(25)26)19(13-4-8-15(9-5-13)21(22,23)24)14-6-10-16(11-7-14)31(2,28)29/h4-11H,3,12H2,1-2H3,(H,25,26)/b19-17-
InChIKeySNMCYCOGDKXOAK-ZPHPHTNESA-N
MW456.44 g/mol
LogP3.95
Rot. Bonds7

About (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid

(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid (PubChem CID 21262883) has the molecular formula C21H19F3O6S and a molecular weight of 456.44 g/mol. Its IUPAC name is (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid
PubChem CID21262883
Molecular FormulaC21H19F3O6S
Molecular Weight456.44 g/mol
Exact Mass456.09
IUPAC Name(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid
SMILESCCOC(=O)/C(CC(=O)O)=C(/c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H19F3O6S/c1-3-30-20(27)17(12-18(25)26)19(13-4-8-15(9-5-13)21(22,23)24)14-6-10-16(11-7-14)31(2,28)29/h4-11H,3,12H2,1-2H3,(H,25,26)/b19-17-
InChIKeySNMCYCOGDKXOAK-ZPHPHTNESA-N
XLogP3.95
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.95
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 (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid?
The IUPAC name of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid (CID 21262883) is (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid.
What is the SMILES notation for (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid?
The canonical SMILES for (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid is CCOC(=O)/C(CC(=O)O)=C(/c1ccc(C(F)(F)F)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid?
The InChIKey is SNMCYCOGDKXOAK-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H19F3O6S/c1-3-30-20(27)17(12-18(25)26)19(13-4-8-15(9-5-13)21(22,23)24)14-6-10-16(11-7-14)31(2,28)29/h4-11H,3,12H2,1-2H3,(H,25,26)/b19-17-.
What are the key properties of (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid?
(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid has a molecular weight of 456.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-[4-(trifluoromethyl)phenyl]but-3-enoic acid is sourced from PubChem (CID 21262883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).