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

C16H8Cl2O2 — CID 11673876

IUPAC3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H8Cl2O2/c17-11-5-1-9(2-6-11)13-14(16(20)15(13)19)10-3-7-12(18)8-4-10/h1-8H
InChIKeyUZZGLVZHLXASAT-UHFFFAOYSA-N
MW303.14 g/mol
LogP3.92
Rot. Bonds2

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

3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione (PubChem CID 11673876) has the molecular formula C16H8Cl2O2 and a molecular weight of 303.14 g/mol. Its IUPAC name is 3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione
PubChem CID11673876
Molecular FormulaC16H8Cl2O2
Molecular Weight303.14 g/mol
Exact Mass301.99
IUPAC Name3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione
SMILESO=c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H8Cl2O2/c17-11-5-1-9(2-6-11)13-14(16(20)15(13)19)10-3-7-12(18)8-4-10/h1-8H
InChIKeyUZZGLVZHLXASAT-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.92
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-chlorophenyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione (CID 11673876) is 3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione is O=c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of 3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione?
The InChIKey is UZZGLVZHLXASAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2O2/c17-11-5-1-9(2-6-11)13-14(16(20)15(13)19)10-3-7-12(18)8-4-10/h1-8H.
What are the key properties of 3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione?
3,4-bis(4-chlorophenyl)cyclobut-3-ene-1,2-dione has a molecular weight of 303.14 g/mol, XLogP of 3.92, 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-chlorophenyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11673876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).