(E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one

C20H20O7S — CID 173173922

IUPAC(E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
SMILESCOc1cc(C=CS(=O)(=O)/C(=C/C(C)=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H20O7S/c1-13(21)10-20(15-5-7-17(23)19(12-15)27-3)28(24,25)9-8-14-4-6-16(22)18(11-14)26-2/h4-12,22-23H,1-3H3/b9-8?,20-10+
InChIKeyDLJHKWXAMFJYCY-XEPBRWBGSA-N
MW404.44 g/mol
LogP3.13
Rot. Bonds7

About (E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one

(E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one (PubChem CID 173173922) has the molecular formula C20H20O7S and a molecular weight of 404.44 g/mol. Its IUPAC name is (E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
PubChem CID173173922
Molecular FormulaC20H20O7S
Molecular Weight404.44 g/mol
Exact Mass404.09
IUPAC Name(E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
SMILESCOc1cc(C=CS(=O)(=O)/C(=C/C(C)=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H20O7S/c1-13(21)10-20(15-5-7-17(23)19(12-15)27-3)28(24,25)9-8-14-4-6-16(22)18(11-14)26-2/h4-12,22-23H,1-3H3/b9-8?,20-10+
InChIKeyDLJHKWXAMFJYCY-XEPBRWBGSA-N
XLogP3.13
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173174211
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]prop-2-enamide
CID 66992644
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-eneperoxoate
CID 155779332
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
azane;(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 25050146
(E)-1-(4-fluorophenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8856159
3-(4-hydroxy-3-methoxyphenyl)prop-2-enal;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal
CID 172694499
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzenesulfonamide
CID 9447517
(1Z,4E)-1-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)penta-1,4-dien-3-one
CID 71770064
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
S-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]sulfanyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
CID 122188493

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
The IUPAC name of (E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one (CID 173173922) is (E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
The canonical SMILES for (E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one is COc1cc(C=CS(=O)(=O)/C(=C/C(C)=O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
The InChIKey is DLJHKWXAMFJYCY-XEPBRWBGSA-N. The full InChI is InChI=1S/C20H20O7S/c1-13(21)10-20(15-5-7-17(23)19(12-15)27-3)28(24,25)9-8-14-4-6-16(22)18(11-14)26-2/h4-12,22-23H,1-3H3/b9-8?,20-10+.
What are the key properties of (E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one?
(E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one has a molecular weight of 404.44 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-hydroxy-3-methoxyphenyl)-4-[2-(4-hydroxy-3-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one is sourced from PubChem (CID 173173922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).