1,2-bis(4-benzylphenyl)ethane-1,2-dione

C28H22O2 — CID 141311981

IUPAC1,2-bis(4-benzylphenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(Cc2ccccc2)cc1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C28H22O2/c29-27(25-15-11-23(12-16-25)19-21-7-3-1-4-8-21)28(30)26-17-13-24(14-18-26)20-22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyNLRZPIBSTFKSMR-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.93
Rot. Bonds7

About 1,2-bis(4-benzylphenyl)ethane-1,2-dione

1,2-bis(4-benzylphenyl)ethane-1,2-dione (PubChem CID 141311981) has the molecular formula C28H22O2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1,2-bis(4-benzylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis(4-benzylphenyl)ethane-1,2-dione
PubChem CID141311981
Molecular FormulaC28H22O2
Molecular Weight390.48 g/mol
Exact Mass390.16
IUPAC Name1,2-bis(4-benzylphenyl)ethane-1,2-dione
SMILESO=C(C(=O)c1ccc(Cc2ccccc2)cc1)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C28H22O2/c29-27(25-15-11-23(12-16-25)19-21-7-3-1-4-8-21)28(30)26-17-13-24(14-18-26)20-22-9-5-2-6-10-22/h1-18H,19-20H2
InChIKeyNLRZPIBSTFKSMR-UHFFFAOYSA-N
XLogP5.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-benzylphenyl)ethane-1,2-dione?
The IUPAC name of 1,2-bis(4-benzylphenyl)ethane-1,2-dione (CID 141311981) is 1,2-bis(4-benzylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1,2-bis(4-benzylphenyl)ethane-1,2-dione?
The canonical SMILES for 1,2-bis(4-benzylphenyl)ethane-1,2-dione is O=C(C(=O)c1ccc(Cc2ccccc2)cc1)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1,2-bis(4-benzylphenyl)ethane-1,2-dione?
The InChIKey is NLRZPIBSTFKSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O2/c29-27(25-15-11-23(12-16-25)19-21-7-3-1-4-8-21)28(30)26-17-13-24(14-18-26)20-22-9-5-2-6-10-22/h1-18H,19-20H2.
What are the key properties of 1,2-bis(4-benzylphenyl)ethane-1,2-dione?
1,2-bis(4-benzylphenyl)ethane-1,2-dione has a molecular weight of 390.48 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-benzylphenyl)ethane-1,2-dione is sourced from PubChem (CID 141311981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).