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

C22H24O9S — CID 87227974

IUPAC(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
SMILESCOc1cc(O)cc(OC)c1/C=C\S(=O)(=O)CC(=O)/C=C/c1c(OC)cc(O)cc1OC
InChIInChI=1S/C22H24O9S/c1-28-19-9-15(24)10-20(29-2)17(19)6-5-14(23)13-32(26,27)8-7-18-21(30-3)11-16(25)12-22(18)31-4/h5-12,24-25H,13H2,1-4H3/b6-5+,8-7-
InChIKeyKYBXBMHBLARGIP-MDAAKZFYSA-N
MW464.49 g/mol
LogP2.80
Rot. Bonds10

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

(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one (PubChem CID 87227974) has the molecular formula C22H24O9S and a molecular weight of 464.49 g/mol. Its IUPAC name is (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
PubChem CID87227974
Molecular FormulaC22H24O9S
Molecular Weight464.49 g/mol
Exact Mass464.11
IUPAC Name(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
SMILESCOc1cc(O)cc(OC)c1/C=C\S(=O)(=O)CC(=O)/C=C/c1c(OC)cc(O)cc1OC
InChIInChI=1S/C22H24O9S/c1-28-19-9-15(24)10-20(29-2)17(19)6-5-14(23)13-32(26,27)8-7-18-21(30-3)11-16(25)12-22(18)31-4/h5-12,24-25H,13H2,1-4H3/b6-5+,8-7-
InChIKeyKYBXBMHBLARGIP-MDAAKZFYSA-N
XLogP2.80
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 57480442
(Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 57480438
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 11511540
(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
CID 57480461
(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037235
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
4-[2-[[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylmethylsulfinyl]ethenyl]-3,5-dimethoxyphenol
CID 173037269
4-(2,6-dimethoxyphenyl)-N-[2-(2,6-dimethoxyphenyl)ethenyl]-2-oxobut-3-ene-1-sulfonamide
CID 69486170
(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)-N-(4-methoxyphenyl)ethenesulfonamide
CID 71745325
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
CID 69485084
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
The IUPAC name of (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one (CID 87227974) is (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
The canonical SMILES for (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one is COc1cc(O)cc(OC)c1/C=C\S(=O)(=O)CC(=O)/C=C/c1c(OC)cc(O)cc1OC.
What is the InChIKey of (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
The InChIKey is KYBXBMHBLARGIP-MDAAKZFYSA-N. The full InChI is InChI=1S/C22H24O9S/c1-28-19-9-15(24)10-20(29-2)17(19)6-5-14(23)13-32(26,27)8-7-18-21(30-3)11-16(25)12-22(18)31-4/h5-12,24-25H,13H2,1-4H3/b6-5+,8-7-.
What are the key properties of (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one has a molecular weight of 464.49 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(Z)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one is sourced from PubChem (CID 87227974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).