(E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione

C20H20O6 — CID 51136451

IUPAC(E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
SMILESCOc1cc(C(=O)/C(C)=C(\C)C(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H20O6/c1-11(19(23)13-5-7-15(21)17(9-13)25-3)12(2)20(24)14-6-8-16(22)18(10-14)26-4/h5-10,21-22H,1-4H3/b12-11+
InChIKeyZTNYRNGTBAGYIZ-VAWYXSNFSA-N
MW356.37 g/mol
LogP3.52
Rot. Bonds6

About (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione

(E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione (PubChem CID 51136451) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name(E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
PubChem CID51136451
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name(E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione
SMILESCOc1cc(C(=O)/C(C)=C(\C)C(=O)c2ccc(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H20O6/c1-11(19(23)13-5-7-15(21)17(9-13)25-3)12(2)20(24)14-6-8-16(22)18(10-14)26-4/h5-10,21-22H,1-4H3/b12-11+
InChIKeyZTNYRNGTBAGYIZ-VAWYXSNFSA-N
XLogP3.52
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione?
The IUPAC name of (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione (CID 51136451) is (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione.
What is the SMILES notation for (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione?
The canonical SMILES for (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione is COc1cc(C(=O)/C(C)=C(\C)C(=O)c2ccc(O)c(OC)c2)ccc1O.
What is the InChIKey of (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione?
The InChIKey is ZTNYRNGTBAGYIZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H20O6/c1-11(19(23)13-5-7-15(21)17(9-13)25-3)12(2)20(24)14-6-8-16(22)18(10-14)26-4/h5-10,21-22H,1-4H3/b12-11+.
What are the key properties of (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione?
(E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione has a molecular weight of 356.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione is sourced from PubChem (CID 51136451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).