2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione

C22H20O4 — CID 23646343

IUPAC2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(CCc2cccc(CCc3ccccc3)c2)=C1O
InChIInChI=1S/C22H20O4/c23-19-14-20(24)22(26)18(21(19)25)12-11-17-8-4-7-16(13-17)10-9-15-5-2-1-3-6-15/h1-8,13-14,23,26H,9-12H2
InChIKeyVWRHOOMYZHXJGF-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.81
Rot. Bonds6

About 2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione

2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 23646343) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID23646343
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(CCc2cccc(CCc3ccccc3)c2)=C1O
InChIInChI=1S/C22H20O4/c23-19-14-20(24)22(26)18(21(19)25)12-11-17-8-4-7-16(13-17)10-9-15-5-2-1-3-6-15/h1-8,13-14,23,26H,9-12H2
InChIKeyVWRHOOMYZHXJGF-UHFFFAOYSA-N
XLogP3.81
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.81
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'}

Analyze 2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-Dihydroxy-3,6-diphenyl-2,5-cyclohexadiene-1,4-dione
CID 11056
1-Hydroxycyclohexyl phenyl ketone
CID 70355
4-(3-Benzylphenyl)-2,4-dioxo-butanoic acid
CID 483751
Betulinan A
CID 180510
2-Hydroxy-1H-phenalen-1-one
CID 12644642
2,5-Bis(4-ethylphenyl)-3,6-dihydroxybenzo-1,4-quinone
CID 270944
2,5-Dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 11523380
CID 11564993
CID 11564993
CID 23646342
CID 23646342
2-Benzyl-3,6-dihydroxy-5-nonylcyclohexa-2,5-diene-1,4-dione
CID 72195857
Betulinan C
CID 71657973
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione (CID 23646343) is 2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione is O=C1C=C(O)C(=O)C(CCc2cccc(CCc3ccccc3)c2)=C1O.
What is the InChIKey of 2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VWRHOOMYZHXJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c23-19-14-20(24)22(26)18(21(19)25)12-11-17-8-4-7-16(13-17)10-9-15-5-2-1-3-6-15/h1-8,13-14,23,26H,9-12H2.
What are the key properties of 2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 348.40 g/mol, XLogP of 3.81, 6 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-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 23646343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).