3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione

C18H14O2 — CID 15312557

IUPAC3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(-c3ccc(C)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C18H14O2/c1-11-3-7-13(8-4-11)15-16(18(20)17(15)19)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyWNWXHDUQYZBIIL-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.23
Rot. Bonds2

About 3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione

3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione (PubChem CID 15312557) has the molecular formula C18H14O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
PubChem CID15312557
Molecular FormulaC18H14O2
Molecular Weight262.31 g/mol
Exact Mass262.10
IUPAC Name3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
SMILESCc1ccc(-c2c(-c3ccc(C)cc3)c(=O)c2=O)cc1
InChIInChI=1S/C18H14O2/c1-11-3-7-13(8-4-11)15-16(18(20)17(15)19)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyWNWXHDUQYZBIIL-UHFFFAOYSA-N
XLogP3.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione (CID 15312557) is 3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione is Cc1ccc(-c2c(-c3ccc(C)cc3)c(=O)c2=O)cc1.
What is the InChIKey of 3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is WNWXHDUQYZBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2/c1-11-3-7-13(8-4-11)15-16(18(20)17(15)19)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione?
3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 262.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15312557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).