(Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione

C36H36O6 — CID 10907869

IUPAC(Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione
SMILESCOCc1ccc(C(=O)/C(=C(\C(=O)c2ccc(COC)cc2)c2ccc(COC)cc2)c2ccc(COC)cc2)cc1
InChIInChI=1S/C36H36O6/c1-39-21-25-5-13-29(14-6-25)33(35(37)31-17-9-27(10-18-31)23-41-3)34(30-15-7-26(8-16-30)22-40-2)36(38)32-19-11-28(12-20-32)24-42-4/h5-20H,21-24H2,1-4H3/b34-33-
InChIKeyGLXSEISHIADAIG-YHZPTAEISA-N
MW564.68 g/mol
LogP6.95
Rot. Bonds14

About (Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione

(Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione (PubChem CID 10907869) has the molecular formula C36H36O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is (Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione
PubChem CID10907869
Molecular FormulaC36H36O6
Molecular Weight564.68 g/mol
Exact Mass564.25
IUPAC Name(Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione
SMILESCOCc1ccc(C(=O)/C(=C(\C(=O)c2ccc(COC)cc2)c2ccc(COC)cc2)c2ccc(COC)cc2)cc1
InChIInChI=1S/C36H36O6/c1-39-21-25-5-13-29(14-6-25)33(35(37)31-17-9-27(10-18-31)23-41-3)34(30-15-7-26(8-16-30)22-40-2)36(38)32-19-11-28(12-20-32)24-42-4/h5-20H,21-24H2,1-4H3/b34-33-
InChIKeyGLXSEISHIADAIG-YHZPTAEISA-N
XLogP6.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione?
The IUPAC name of (Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione (CID 10907869) is (Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione.
What is the SMILES notation for (Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione?
The canonical SMILES for (Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione is COCc1ccc(C(=O)/C(=C(\C(=O)c2ccc(COC)cc2)c2ccc(COC)cc2)c2ccc(COC)cc2)cc1.
What is the InChIKey of (Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione?
The InChIKey is GLXSEISHIADAIG-YHZPTAEISA-N. The full InChI is InChI=1S/C36H36O6/c1-39-21-25-5-13-29(14-6-25)33(35(37)31-17-9-27(10-18-31)23-41-3)34(30-15-7-26(8-16-30)22-40-2)36(38)32-19-11-28(12-20-32)24-42-4/h5-20H,21-24H2,1-4H3/b34-33-.
What are the key properties of (Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione?
(Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione has a molecular weight of 564.68 g/mol, XLogP of 6.95, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,2,3,4-tetrakis[4-(methoxymethyl)phenyl]but-2-ene-1,4-dione is sourced from PubChem (CID 10907869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).