2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one

C15H18NO4P — CID 174653965

IUPAC2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one
SMILESCOP(=O)(OC)C(Cc1ccccc1)C(=O)n1cccc1
InChIInChI=1S/C15H18NO4P/c1-19-21(18,20-2)14(12-13-8-4-3-5-9-13)15(17)16-10-6-7-11-16/h3-11,14H,12H2,1-2H3
InChIKeyBRJFFNURQDUJJE-UHFFFAOYSA-N
MW307.29 g/mol
LogP3.23
Rot. Bonds6

About 2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one

2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one (PubChem CID 174653965) has the molecular formula C15H18NO4P and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one
PubChem CID174653965
Molecular FormulaC15H18NO4P
Molecular Weight307.29 g/mol
Exact Mass307.10
IUPAC Name2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one
SMILESCOP(=O)(OC)C(Cc1ccccc1)C(=O)n1cccc1
InChIInChI=1S/C15H18NO4P/c1-19-21(18,20-2)14(12-13-8-4-3-5-9-13)15(17)16-10-6-7-11-16/h3-11,14H,12H2,1-2H3
InChIKeyBRJFFNURQDUJJE-UHFFFAOYSA-N
XLogP3.23
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one?
The IUPAC name of 2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one (CID 174653965) is 2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for 2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one?
The canonical SMILES for 2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one is COP(=O)(OC)C(Cc1ccccc1)C(=O)n1cccc1.
What is the InChIKey of 2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one?
The InChIKey is BRJFFNURQDUJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO4P/c1-19-21(18,20-2)14(12-13-8-4-3-5-9-13)15(17)16-10-6-7-11-16/h3-11,14H,12H2,1-2H3.
What are the key properties of 2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one?
2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one has a molecular weight of 307.29 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-3-phenyl-1-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 174653965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).