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

C23H22O4 — CID 11523380

IUPAC2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1cccc(CCc2cccc(CCC3=C(O)C(=O)C=C(O)C3=O)c2)c1
InChIInChI=1S/C23H22O4/c1-15-4-2-5-16(12-15)8-9-17-6-3-7-18(13-17)10-11-19-22(26)20(24)14-21(25)23(19)27/h2-7,12-14,24,27H,8-11H2,1H3
InChIKeyKZIRNWJDVDIAKO-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.12
Rot. Bonds6

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

2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 11523380) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID11523380
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1cccc(CCc2cccc(CCC3=C(O)C(=O)C=C(O)C3=O)c2)c1
InChIInChI=1S/C23H22O4/c1-15-4-2-5-16(12-15)8-9-17-6-3-7-18(13-17)10-11-19-22(26)20(24)14-21(25)23(19)27/h2-7,12-14,24,27H,8-11H2,1H3
InChIKeyKZIRNWJDVDIAKO-UHFFFAOYSA-N
XLogP4.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.12
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

1-Hydroxycyclohexyl phenyl ketone
CID 70355
2,5-Dihydroxy-3,6-diphenyl-2,5-cyclohexadiene-1,4-dione
CID 11056
4-(3-Benzylphenyl)-2,4-dioxo-butanoic acid
CID 483751
Betulinan A
CID 180510
Bis(4-(2-hydroxy-2-methylpropionyl)phenyl)methane
CID 22019754
CID 11564993
CID 11564993
CID 23646342
CID 23646342
2,5-Dihydroxy-3-[2-[3-(2-phenylethyl)phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 23646343
2-Benzyl-3,6-dihydroxy-5-nonylcyclohexa-2,5-diene-1,4-dione
CID 72195857
Betulinan C
CID 71657973
2,5-Bis(4-ethylphenyl)-3,6-dihydroxybenzo-1,4-quinone
CID 270944
2,5-Dihydroxy-3-naphthalen-1-yl-6-phenylcyclohexa-2,5-diene-1,4-dione
CID 10736056

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione (CID 11523380) is 2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione is Cc1cccc(CCc2cccc(CCC3=C(O)C(=O)C=C(O)C3=O)c2)c1.
What is the InChIKey of 2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KZIRNWJDVDIAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-15-4-2-5-16(12-15)8-9-17-6-3-7-18(13-17)10-11-19-22(26)20(24)14-21(25)23(19)27/h2-7,12-14,24,27H,8-11H2,1H3.
What are the key properties of 2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dihydroxy-3-[2-[3-[2-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 362.43 g/mol, XLogP of 4.12, 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-(3-methylphenyl)ethyl]phenyl]ethyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 11523380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).