(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid

C21H21FO6S — CID 21262957

IUPAC(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
SMILESCCOC(=O)/C(CC(=O)O)=C(/c1ccc(S(C)(=O)=O)cc1)c1ccc(C)c(F)c1
InChIInChI=1S/C21H21FO6S/c1-4-28-21(25)17(12-19(23)24)20(15-6-5-13(2)18(22)11-15)14-7-9-16(10-8-14)29(3,26)27/h5-11H,4,12H2,1-3H3,(H,23,24)/b20-17-
InChIKeyHSLGAZPVEIXRFF-JZJYNLBNSA-N
MW420.46 g/mol
LogP3.38
Rot. Bonds7

About (Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid

(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid (PubChem CID 21262957) has the molecular formula C21H21FO6S and a molecular weight of 420.46 g/mol. Its IUPAC name is (Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
PubChem CID21262957
Molecular FormulaC21H21FO6S
Molecular Weight420.46 g/mol
Exact Mass420.10
IUPAC Name(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid
SMILESCCOC(=O)/C(CC(=O)O)=C(/c1ccc(S(C)(=O)=O)cc1)c1ccc(C)c(F)c1
InChIInChI=1S/C21H21FO6S/c1-4-28-21(25)17(12-19(23)24)20(15-6-5-13(2)18(22)11-15)14-7-9-16(10-8-14)29(3,26)27/h5-11H,4,12H2,1-3H3,(H,23,24)/b20-17-
InChIKeyHSLGAZPVEIXRFF-JZJYNLBNSA-N
XLogP3.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 53.38
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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Related Compounds

(Z)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)-4-phenylbut-3-enoic acid
CID 18975759
(E)-4-(4-bromophenyl)-3-ethoxycarbonyl-4-(4-methylsulfonylphenyl)but-3-enoic acid
CID 70223233
ethyl 2-[(3,5-difluorophenyl)-(4-methylsulfonylphenyl)methylidene]butanoate
CID 57053959
ethyl 2-[(4-methylsulfonylphenyl)-[4-(trifluoromethyl)phenyl]methylidene]butanoate
CID 140993502
(Z)-3-ethoxycarbonyl-4-(2-fluorophenyl)-4-phenylbut-3-enoic acid
CID 175700684
ethyl (2E)-2-[(3-bromophenyl)-(4-methylsulfonylphenyl)methylidene]-4-hydroxybutanoate
CID 70288880
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(3-fluoro-4-methylphenyl)ethanone
CID 162412913
ethyl (Z)-3-amino-3-(4-methylsulfonylphenyl)-2-phenylprop-2-enoate
CID 142816161
ethyl 4-methyl-2-(4-methylsulfonylphenyl)pent-2-enoate
CID 77223429
3-(4-methylsulfonylphenyl)-3-oxopropanoic acid
CID 116917988
3-ethyl-1-(3-fluoro-4-methylphenyl)pent-2-en-1-one
CID 107128469

Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The IUPAC name of (Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid (CID 21262957) is (Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid.
What is the SMILES notation for (Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The canonical SMILES for (Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid is CCOC(=O)/C(CC(=O)O)=C(/c1ccc(S(C)(=O)=O)cc1)c1ccc(C)c(F)c1.
What is the InChIKey of (Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid?
The InChIKey is HSLGAZPVEIXRFF-JZJYNLBNSA-N. The full InChI is InChI=1S/C21H21FO6S/c1-4-28-21(25)17(12-19(23)24)20(15-6-5-13(2)18(22)11-15)14-7-9-16(10-8-14)29(3,26)27/h5-11H,4,12H2,1-3H3,(H,23,24)/b20-17-.
What are the key properties of (Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid?
(Z)-3-ethoxycarbonyl-4-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid has a molecular weight of 420.46 g/mol, XLogP of 3.38, 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-(3-fluoro-4-methylphenyl)-4-(4-methylsulfonylphenyl)but-3-enoic acid is sourced from PubChem (CID 21262957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).