1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one

C17H16N2O2 — CID 159299174

IUPAC1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one
SMILESCOc1ccc(C(=[N+]=[N-])C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C17H16N2O2/c1-21-15-10-8-14(9-11-15)17(19-18)16(20)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3
InChIKeyOFZKFIHXBLOMGB-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.92
Rot. Bonds6

About 1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one

1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one (PubChem CID 159299174) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one
PubChem CID159299174
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one
SMILESCOc1ccc(C(=[N+]=[N-])C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C17H16N2O2/c1-21-15-10-8-14(9-11-15)17(19-18)16(20)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3
InChIKeyOFZKFIHXBLOMGB-UHFFFAOYSA-N
XLogP2.92
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

4-diazo-1-(4-methoxyphenyl)pentan-3-one
CID 85408653
(1R)-1-hydroxy-1-(4-methoxyphenyl)-4-phenylbutan-2-one
CID 135044338
1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one
CID 101478123
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
2-diazo-3-oxo-5-phenylpentanoic acid
CID 57109065
2-phenylethyl 2-(4-methoxyphenyl)-2-oxoacetate
CID 135066132
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
potassium 3-(4-methoxyphenyl)propanoate
CID 146050841
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
(NE)-N-[1-(4-methoxyphenyl)-2-phenylethylidene]hydroxylamine
CID 10060245
ethane;3-(4-methoxyphenyl)-1-(2-methylphenyl)propan-1-one
CID 145125132

Frequently Asked Questions

What is the IUPAC name of 1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one?
The IUPAC name of 1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one (CID 159299174) is 1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one.
What is the SMILES notation for 1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one?
The canonical SMILES for 1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one is COc1ccc(C(=[N+]=[N-])C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one?
The InChIKey is OFZKFIHXBLOMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-15-10-8-14(9-11-15)17(19-18)16(20)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3.
What are the key properties of 1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one?
1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one has a molecular weight of 280.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one is sourced from PubChem (CID 159299174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).