2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione

C21H18O2 — CID 175597368

IUPAC2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1cc(C)c(-c2ccccc2C2=CC(=O)C=CC2=O)c(C)c1
InChIInChI=1S/C21H18O2/c1-13-10-14(2)21(15(3)11-13)18-7-5-4-6-17(18)19-12-16(22)8-9-20(19)23/h4-12H,1-3H3
InChIKeyFFJMWZFTACXZEX-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.37
Rot. Bonds2

About 2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione

2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 175597368) has the molecular formula C21H18O2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID175597368
Molecular FormulaC21H18O2
Molecular Weight302.37 g/mol
Exact Mass302.13
IUPAC Name2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCc1cc(C)c(-c2ccccc2C2=CC(=O)C=CC2=O)c(C)c1
InChIInChI=1S/C21H18O2/c1-13-10-14(2)21(15(3)11-13)18-7-5-4-6-17(18)19-12-16(22)8-9-20(19)23/h4-12H,1-3H3
InChIKeyFFJMWZFTACXZEX-UHFFFAOYSA-N
XLogP4.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione (CID 175597368) is 2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione is Cc1cc(C)c(-c2ccccc2C2=CC(=O)C=CC2=O)c(C)c1.
What is the InChIKey of 2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FFJMWZFTACXZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2/c1-13-10-14(2)21(15(3)11-13)18-7-5-4-6-17(18)19-12-16(22)8-9-20(19)23/h4-12H,1-3H3.
What are the key properties of 2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione?
2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 302.37 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 175597368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).