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

C22H24O8S — CID 57480461

IUPAC(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
SMILESCOc1cc(O)cc(OC)c1/C=C/C(=O)CS(=O)/C=C/c1c(OC)cc(O)cc1OC
InChIInChI=1S/C22H24O8S/c1-27-19-9-15(24)10-20(28-2)17(19)6-5-14(23)13-31(26)8-7-18-21(29-3)11-16(25)12-22(18)30-4/h5-12,24-25H,13H2,1-4H3/b6-5+,8-7+
InChIKeyDSFPNEWDVDLNRJ-BSWSSELBSA-N
MW448.49 g/mol
LogP3.13
Rot. Bonds10

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

(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one (PubChem CID 57480461) has the molecular formula C22H24O8S and a molecular weight of 448.49 g/mol. Its IUPAC name is (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
PubChem CID57480461
Molecular FormulaC22H24O8S
Molecular Weight448.49 g/mol
Exact Mass448.12
IUPAC Name(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
SMILESCOc1cc(O)cc(OC)c1/C=C/C(=O)CS(=O)/C=C/c1c(OC)cc(O)cc1OC
InChIInChI=1S/C22H24O8S/c1-27-19-9-15(24)10-20(28-2)17(19)6-5-14(23)13-31(26)8-7-18-21(29-3)11-16(25)12-22(18)30-4/h5-12,24-25H,13H2,1-4H3/b6-5+,8-7+
InChIKeyDSFPNEWDVDLNRJ-BSWSSELBSA-N
XLogP3.13
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
CID 69485084
4-[2-[[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylmethylsulfinyl]ethenyl]-3,5-dimethoxyphenol
CID 173037269
(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
2-(4-hydroxy-2,6-dimethoxyphenyl)-N-[2-(4-hydroxy-2,6-dimethoxyphenyl)ethenylsulfinyl]ethenesulfinamide
CID 66992457
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
(E)-3-(2,4,6-trimethoxyphenyl)-N-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylprop-2-enamide
CID 11554730
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenol
CID 11474409
2-[(Z)-2-[[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfinylmethylsulfinyl]ethenyl]-1,3-dimethoxybenzene
CID 87228066
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
methyl 3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enoate
CID 86662889
ethyl (Z)-3-[2,6-dimethoxy-4-(2-methylbutan-2-yl)phenyl]prop-2-enoate
CID 59859875

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one?
The IUPAC name of (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one (CID 57480461) is (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one?
The canonical SMILES for (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one is COc1cc(O)cc(OC)c1/C=C/C(=O)CS(=O)/C=C/c1c(OC)cc(O)cc1OC.
What is the InChIKey of (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one?
The InChIKey is DSFPNEWDVDLNRJ-BSWSSELBSA-N. The full InChI is InChI=1S/C22H24O8S/c1-27-19-9-15(24)10-20(28-2)17(19)6-5-14(23)13-31(26)8-7-18-21(29-3)11-16(25)12-22(18)30-4/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-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one?
(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one has a molecular weight of 448.49 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one is sourced from PubChem (CID 57480461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).