2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one

C24H18N2O — CID 85207252

IUPAC2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one
SMILES[N-]=[N+]=C(CCc1ccccc1)C(=O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C24H18N2O/c25-26-23(18-16-20-11-5-2-6-12-20)24(27)22-14-8-7-13-21(22)17-15-19-9-3-1-4-10-19/h1-14H,16,18H2
InChIKeyVHHSWIXDVRTTGG-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.57
Rot. Bonds5

About 2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one

2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one (PubChem CID 85207252) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one.

Molecular Properties

Compound Name2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one
PubChem CID85207252
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Name2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one
SMILES[N-]=[N+]=C(CCc1ccccc1)C(=O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C24H18N2O/c25-26-23(18-16-20-11-5-2-6-12-20)24(27)22-14-8-7-13-21(22)17-15-19-9-3-1-4-10-19/h1-14H,16,18H2
InChIKeyVHHSWIXDVRTTGG-UHFFFAOYSA-N
XLogP4.57
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one?
The IUPAC name of 2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one (CID 85207252) is 2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one.
What is the SMILES notation for 2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one?
The canonical SMILES for 2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one is [N-]=[N+]=C(CCc1ccccc1)C(=O)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of 2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one?
The InChIKey is VHHSWIXDVRTTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O/c25-26-23(18-16-20-11-5-2-6-12-20)24(27)22-14-8-7-13-21(22)17-15-19-9-3-1-4-10-19/h1-14H,16,18H2.
What are the key properties of 2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one?
2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one has a molecular weight of 350.42 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-4-phenyl-1-[2-(2-phenylethynyl)phenyl]butan-1-one is sourced from PubChem (CID 85207252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).