(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one

C24H28O9S — CID 11511540

IUPAC(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
SMILESCOc1cc(/C=C\S(=O)(=O)CC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C24H28O9S/c1-28-19-11-16(12-20(29-2)23(19)32-5)7-8-18(25)15-34(26,27)10-9-17-13-21(30-3)24(33-6)22(14-17)31-4/h7-14H,15H2,1-6H3/b8-7+,10-9-
InChIKeyTVXAICAYSGVOAJ-GOJKSUSPSA-N
MW492.55 g/mol
LogP3.41
Rot. Bonds12

About (E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one

(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one (PubChem CID 11511540) has the molecular formula C24H28O9S and a molecular weight of 492.55 g/mol. Its IUPAC name is (E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
PubChem CID11511540
Molecular FormulaC24H28O9S
Molecular Weight492.55 g/mol
Exact Mass492.15
IUPAC Name(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
SMILESCOc1cc(/C=C\S(=O)(=O)CC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C24H28O9S/c1-28-19-11-16(12-20(29-2)23(19)32-5)7-8-18(25)15-34(26,27)10-9-17-13-21(30-3)24(33-6)22(14-17)31-4/h7-14H,15H2,1-6H3/b8-7+,10-9-
InChIKeyTVXAICAYSGVOAJ-GOJKSUSPSA-N
XLogP3.41
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.41
H-Bond Donors ≤ 50
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-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037235
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
(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
(Z)-4-(2,6-dimethoxyphenyl)-1-[(E)-2-(2,6-dimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one
CID 57480438
(1E,6E)-1-(3,4-dihydroxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 118722821
1-sulfonyl-4-(3,4,5-trimethoxyphenyl)but-3-en-2-one
CID 173037255
prop-2-enyl 3-oxo-5-(3,4,5-trimethoxyphenyl)pent-4-enoate
CID 54062687
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
(E)-4-(4-iodophenyl)-1-[2-(4-iodophenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037329

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
The IUPAC name of (E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one (CID 11511540) is (E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one.
What is the SMILES notation for (E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
The canonical SMILES for (E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one is COc1cc(/C=C\S(=O)(=O)CC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
The InChIKey is TVXAICAYSGVOAJ-GOJKSUSPSA-N. The full InChI is InChI=1S/C24H28O9S/c1-28-19-11-16(12-20(29-2)23(19)32-5)7-8-18(25)15-34(26,27)10-9-17-13-21(30-3)24(33-6)22(14-17)31-4/h7-14H,15H2,1-6H3/b8-7+,10-9-.
What are the key properties of (E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one?
(E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one has a molecular weight of 492.55 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4,5-trimethoxyphenyl)-1-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]sulfonylbut-3-en-2-one is sourced from PubChem (CID 11511540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).