(Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one

C22H24O7S — CID 57480438

IUPAC(Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
SMILESCOc1cccc(OC)c1/C=C\C(=O)CS(=O)(=O)/C=C/c1c(OC)cccc1OC
InChIInChI=1S/C22H24O7S/c1-26-19-7-5-8-20(27-2)17(19)12-11-16(23)15-30(24,25)14-13-18-21(28-3)9-6-10-22(18)29-4/h5-14H,15H2,1-4H3/b12-11-,14-13+
InChIKeyQEVKZVVBPLOKHR-RCWDKCQFSA-N
MW432.49 g/mol
LogP3.39
Rot. Bonds10

About (Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one

(Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one (PubChem CID 57480438) has the molecular formula C22H24O7S and a molecular weight of 432.49 g/mol. Its IUPAC name is (Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
PubChem CID57480438
Molecular FormulaC22H24O7S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name(Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
SMILESCOc1cccc(OC)c1/C=C\C(=O)CS(=O)(=O)/C=C/c1c(OC)cccc1OC
InChIInChI=1S/C22H24O7S/c1-26-19-7-5-8-20(27-2)17(19)12-11-16(23)15-30(24,25)14-13-18-21(28-3)9-6-10-22(18)29-4/h5-14H,15H2,1-4H3/b12-11-,14-13+
InChIKeyQEVKZVVBPLOKHR-RCWDKCQFSA-N
XLogP3.39
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 87227974
(Z)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 57480442
4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
CID 69486170
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037235
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
(1E,6E)-1,7-bis(2-fluoro-6-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 123367153
1,3-dimethoxy-2-[(E)-2-[(4-methoxyphenyl)methylsulfonyl]ethenyl]benzene
CID 10132484
(E)-1-(2,6-diethoxyphenyl)-3-(2,6-dimethoxyphenyl)prop-2-en-1-one
CID 24828195
1-(2,6-dimethoxyphenyl)-7-(3-hydroxy-4-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68553890
(Z)-3-(2-hydroxy-6-methoxyphenyl)prop-2-enoic acid
CID 96869545

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
The IUPAC name of (Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one (CID 57480438) is (Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one.
What is the SMILES notation for (Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
The canonical SMILES for (Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one is COc1cccc(OC)c1/C=C\C(=O)CS(=O)(=O)/C=C/c1c(OC)cccc1OC.
What is the InChIKey of (Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
The InChIKey is QEVKZVVBPLOKHR-RCWDKCQFSA-N. The full InChI is InChI=1S/C22H24O7S/c1-26-19-7-5-8-20(27-2)17(19)12-11-16(23)15-30(24,25)14-13-18-21(28-3)9-6-10-22(18)29-4/h5-14H,15H2,1-4H3/b12-11-,14-13+.
What are the key properties of (Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
(Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one has a molecular weight of 432.49 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one is sourced from PubChem (CID 57480438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).