2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione

C14H12O4 — CID 11564993

IUPAC2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(CCc2ccccc2)=C1O
InChIInChI=1S/C14H12O4/c15-11-8-12(16)14(18)10(13(11)17)7-6-9-4-2-1-3-5-9/h1-5,8,15,18H,6-7H2
InChIKeyOZTFBKUNJGXBOF-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.03
Rot. Bonds3

About 2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 11564993) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID11564993
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(CCc2ccccc2)=C1O
InChIInChI=1S/C14H12O4/c15-11-8-12(16)14(18)10(13(11)17)7-6-9-4-2-1-3-5-9/h1-5,8,15,18H,6-7H2
InChIKeyOZTFBKUNJGXBOF-UHFFFAOYSA-N
XLogP2.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione (CID 11564993) is 2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione is O=C1C=C(O)C(=O)C(CCc2ccccc2)=C1O.
What is the InChIKey of 2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OZTFBKUNJGXBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c15-11-8-12(16)14(18)10(13(11)17)7-6-9-4-2-1-3-5-9/h1-5,8,15,18H,6-7H2.
What are the key properties of 2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 244.25 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-3-(2-phenylethyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11564993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).