cyclohexa-2,5-diene-1,4-dione;phenol

C18H16O4 — CID 67783364

IUPACcyclohexa-2,5-diene-1,4-dione;phenol
SMILESO=C1C=CC(=O)C=C1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C6H4O2.2C6H6O/c7-5-1-2-6(8)4-3-5;2*7-6-4-2-1-3-5-6/h1-4H;2*1-5,7H
InChIKeyZZNBQSKJQLKAOK-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.04
Rot. Bonds

About cyclohexa-2,5-diene-1,4-dione;phenol

cyclohexa-2,5-diene-1,4-dione;phenol (PubChem CID 67783364) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;phenol.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;phenol
PubChem CID67783364
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namecyclohexa-2,5-diene-1,4-dione;phenol
SMILESO=C1C=CC(=O)C=C1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C6H4O2.2C6H6O/c7-5-1-2-6(8)4-3-5;2*7-6-4-2-1-3-5-6/h1-4H;2*1-5,7H
InChIKeyZZNBQSKJQLKAOK-UHFFFAOYSA-N
XLogP3.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Bisdemethoxycurcumin
CID 5315472
Aurin
CID 5100
Quinhydrone
CID 7801
1,5-Bis(4-hydroxyphenyl)penta-1,4-dien-3-one
CID 6437306
(1E,4Z,6E)-5-Hydroxy-1,7-Bis(4-Hydroxyphenyl)Hepta-1,4,6-Trien-3-One
CID 5324473
1,7-Bis(4-Hydroxyphenyl)-1,4,6-Heptatrien-3-One
CID 10447050
(1E,4E)-1,5-bis(2-hydroxyphenyl)penta-1,4-dien-3-one
CID 5472867
(1E,6E)-1-(4-hydroxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 9926073
(1E,4E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,4,6-trien-3-one
CID 90682170
4-[(4-Hydroxyphenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-one
CID 244745
1-(2-Hydroxyphenyl)-5-phenyl-1,4-pentadien-3-one
CID 5904790
(1E,6E)-1,7-bis(3-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 6067820

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;phenol?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;phenol (CID 67783364) is cyclohexa-2,5-diene-1,4-dione;phenol.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;phenol?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;phenol is O=C1C=CC(=O)C=C1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;phenol?
The InChIKey is ZZNBQSKJQLKAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.2C6H6O/c7-5-1-2-6(8)4-3-5;2*7-6-4-2-1-3-5-6/h1-4H;2*1-5,7H.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;phenol?
cyclohexa-2,5-diene-1,4-dione;phenol has a molecular weight of 296.32 g/mol, XLogP of 3.04, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;phenol is sourced from PubChem (CID 67783364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).