4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one

C24H28O8S — CID 69485084

IUPAC4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
SMILESCOc1cc(OC)c(C=CC(=O)CS(=O)/C=C\c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C24H28O8S/c1-27-17-11-21(29-3)19(22(12-17)30-4)8-7-16(25)15-33(26)10-9-20-23(31-5)13-18(28-2)14-24(20)32-6/h7-14H,15H2,1-6H3/b8-7?,10-9-
InChIKeyXUQGCGSSLZDXKL-ZFBHTWEGSA-N
MW476.55 g/mol
LogP3.74
Rot. Bonds12

About 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one

4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one (PubChem CID 69485084) has the molecular formula C24H28O8S and a molecular weight of 476.55 g/mol. Its IUPAC name is 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one.

Molecular Properties

Compound Name4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
PubChem CID69485084
Molecular FormulaC24H28O8S
Molecular Weight476.55 g/mol
Exact Mass476.15
IUPAC Name4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
SMILESCOc1cc(OC)c(C=CC(=O)CS(=O)/C=C\c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C24H28O8S/c1-27-17-11-21(29-3)19(22(12-17)30-4)8-7-16(25)15-33(26)10-9-20-23(31-5)13-18(28-2)14-24(20)32-6/h7-14H,15H2,1-6H3/b8-7?,10-9-
InChIKeyXUQGCGSSLZDXKL-ZFBHTWEGSA-N
XLogP3.74
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one with MolForge

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Related Compounds

(E)-4-(4-hydroxy-2,6-dimethoxyphenyl)-1-[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
CID 57480461
(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
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185
2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenol
CID 11474409
4-[2-[[(E)-2-(4-hydroxy-2,6-dimethoxyphenyl)ethenyl]sulfinylmethylsulfinyl]ethenyl]-3,5-dimethoxyphenol
CID 173037269
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(2E,4E)-3-methyl-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienal
CID 51040851
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
(2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid
CID 102176053
2-hydroxy-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]propanoic acid
CID 67102581

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one?
The IUPAC name of 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one (CID 69485084) is 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one.
What is the SMILES notation for 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one?
The canonical SMILES for 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one is COc1cc(OC)c(C=CC(=O)CS(=O)/C=C\c2c(OC)cc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one?
The InChIKey is XUQGCGSSLZDXKL-ZFBHTWEGSA-N. The full InChI is InChI=1S/C24H28O8S/c1-27-17-11-21(29-3)19(22(12-17)30-4)8-7-16(25)15-33(26)10-9-20-23(31-5)13-18(28-2)14-24(20)32-6/h7-14H,15H2,1-6H3/b8-7?,10-9-.
What are the key properties of 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one?
4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one has a molecular weight of 476.55 g/mol, XLogP of 3.74, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one is sourced from PubChem (CID 69485084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).