(E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol

C28H24O2 — CID 12815412

IUPAC(E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol
SMILESOC(/C=C/C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24O2/c29-27(23-13-5-1-6-14-23,24-15-7-2-8-16-24)21-22-28(30,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22,29-30H/b22-21+
InChIKeyXECWCIGULVRDKS-QURGRASLSA-N
MW392.50 g/mol
LogP5.41
Rot. Bonds6

About (E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol

(E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol (PubChem CID 12815412) has the molecular formula C28H24O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol.

Molecular Properties

Compound Name(E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol
PubChem CID12815412
Molecular FormulaC28H24O2
Molecular Weight392.50 g/mol
Exact Mass392.18
IUPAC Name(E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol
SMILESOC(/C=C/C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24O2/c29-27(23-13-5-1-6-14-23,24-15-7-2-8-16-24)21-22-28(30,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22,29-30H/b22-21+
InChIKeyXECWCIGULVRDKS-QURGRASLSA-N
XLogP5.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol?
The IUPAC name of (E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol (CID 12815412) is (E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol.
What is the SMILES notation for (E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol?
The canonical SMILES for (E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol is OC(/C=C/C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol?
The InChIKey is XECWCIGULVRDKS-QURGRASLSA-N. The full InChI is InChI=1S/C28H24O2/c29-27(23-13-5-1-6-14-23,24-15-7-2-8-16-24)21-22-28(30,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-22,29-30H/b22-21+.
What are the key properties of (E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol?
(E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol has a molecular weight of 392.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,4,4-tetraphenylbut-2-ene-1,4-diol is sourced from PubChem (CID 12815412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).