1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one

C13H17N2O5P — CID 101478123

IUPAC1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(CCC(=O)C(=[N+]=[N-])P(=O)(OC)OC)cc1
InChIInChI=1S/C13H17N2O5P/c1-18-11-7-4-10(5-8-11)6-9-12(16)13(15-14)21(17,19-2)20-3/h4-5,7-8H,6,9H2,1-3H3
InChIKeyKREKOMVKJBDSNI-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.31
Rot. Bonds8

About 1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one

1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one (PubChem CID 101478123) has the molecular formula C13H17N2O5P and a molecular weight of 312.26 g/mol. Its IUPAC name is 1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one
PubChem CID101478123
Molecular FormulaC13H17N2O5P
Molecular Weight312.26 g/mol
Exact Mass312.09
IUPAC Name1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(CCC(=O)C(=[N+]=[N-])P(=O)(OC)OC)cc1
InChIInChI=1S/C13H17N2O5P/c1-18-11-7-4-10(5-8-11)6-9-12(16)13(15-14)21(17,19-2)20-3/h4-5,7-8H,6,9H2,1-3H3
InChIKeyKREKOMVKJBDSNI-UHFFFAOYSA-N
XLogP2.31
TPSA98.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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
1-diazo-1-(4-methoxyphenyl)-4-phenylbutan-2-one
CID 159299174
potassium 3-(4-methoxyphenyl)propanoate
CID 146050841
[4-(4-methoxyphenyl)-2-oxobutyl]phosphonic acid
CID 70420158
(3-diazo-3-dimethoxyphosphorylpropyl)benzene
CID 24975952
3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid
CID 512119
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639
methyl 2-diazo-5-(4-fluorophenyl)-3-oxopentanoate
CID 91322422
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650

Frequently Asked Questions

What is the IUPAC name of 1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one?
The IUPAC name of 1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one (CID 101478123) is 1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one.
What is the SMILES notation for 1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one?
The canonical SMILES for 1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one is COc1ccc(CCC(=O)C(=[N+]=[N-])P(=O)(OC)OC)cc1.
What is the InChIKey of 1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one?
The InChIKey is KREKOMVKJBDSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O5P/c1-18-11-7-4-10(5-8-11)6-9-12(16)13(15-14)21(17,19-2)20-3/h4-5,7-8H,6,9H2,1-3H3.
What are the key properties of 1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one?
1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one has a molecular weight of 312.26 g/mol, XLogP of 2.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-dimethoxyphosphoryl-4-(4-methoxyphenyl)butan-2-one is sourced from PubChem (CID 101478123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).