(Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid

C23H17F2NO6S — CID 11590972

IUPAC(Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(COC(=O)c2cccnc2)=C(/C(=O)O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H17F2NO6S/c1-33(30,31)17-7-4-14(5-8-17)18(13-32-23(29)16-3-2-10-26-12-16)21(22(27)28)15-6-9-19(24)20(25)11-15/h2-12H,13H2,1H3,(H,27,28)/b21-18+
InChIKeyXPOORJOQAUCKJE-DYTRJAOYSA-N
MW473.45 g/mol
LogP3.62
Rot. Bonds7

About (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid

(Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid (PubChem CID 11590972) has the molecular formula C23H17F2NO6S and a molecular weight of 473.45 g/mol. Its IUPAC name is (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid
PubChem CID11590972
Molecular FormulaC23H17F2NO6S
Molecular Weight473.45 g/mol
Exact Mass473.07
IUPAC Name(Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C(COC(=O)c2cccnc2)=C(/C(=O)O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H17F2NO6S/c1-33(30,31)17-7-4-14(5-8-17)18(13-32-23(29)16-3-2-10-26-12-16)21(22(27)28)15-6-9-19(24)20(25)11-15/h2-12H,13H2,1H3,(H,27,28)/b21-18+
InChIKeyXPOORJOQAUCKJE-DYTRJAOYSA-N
XLogP3.62
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid?
The IUPAC name of (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid (CID 11590972) is (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid.
What is the SMILES notation for (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid?
The canonical SMILES for (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid is CS(=O)(=O)c1ccc(/C(COC(=O)c2cccnc2)=C(/C(=O)O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid?
The InChIKey is XPOORJOQAUCKJE-DYTRJAOYSA-N. The full InChI is InChI=1S/C23H17F2NO6S/c1-33(30,31)17-7-4-14(5-8-17)18(13-32-23(29)16-3-2-10-26-12-16)21(22(27)28)15-6-9-19(24)20(25)11-15/h2-12H,13H2,1H3,(H,27,28)/b21-18+.
What are the key properties of (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid?
(Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid has a molecular weight of 473.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-(pyridine-3-carbonyloxy)but-2-enoic acid is sourced from PubChem (CID 11590972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).