3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one

C15H17ClNO4P — CID 175273823

IUPAC3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one
SMILESCOP(=O)(OC)C(Cc1cccc(Cl)c1)C(=O)n1cccc1
InChIInChI=1S/C15H17ClNO4P/c1-20-22(19,21-2)14(15(18)17-8-3-4-9-17)11-12-6-5-7-13(16)10-12/h3-10,14H,11H2,1-2H3
InChIKeyPEDOALBORHUCCT-UHFFFAOYSA-N
MW341.73 g/mol
LogP3.88
Rot. Bonds6

About 3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one

3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one (PubChem CID 175273823) has the molecular formula C15H17ClNO4P and a molecular weight of 341.73 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one
PubChem CID175273823
Molecular FormulaC15H17ClNO4P
Molecular Weight341.73 g/mol
Exact Mass341.06
IUPAC Name3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one
SMILESCOP(=O)(OC)C(Cc1cccc(Cl)c1)C(=O)n1cccc1
InChIInChI=1S/C15H17ClNO4P/c1-20-22(19,21-2)14(15(18)17-8-3-4-9-17)11-12-6-5-7-13(16)10-12/h3-10,14H,11H2,1-2H3
InChIKeyPEDOALBORHUCCT-UHFFFAOYSA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 53.88
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 3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one (CID 175273823) is 3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one is COP(=O)(OC)C(Cc1cccc(Cl)c1)C(=O)n1cccc1.
What is the InChIKey of 3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one?
The InChIKey is PEDOALBORHUCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClNO4P/c1-20-22(19,21-2)14(15(18)17-8-3-4-9-17)11-12-6-5-7-13(16)10-12/h3-10,14H,11H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one?
3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one has a molecular weight of 341.73 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-dimethoxyphosphoryl-1-pyrrol-1-ylpropan-1-one is sourced from PubChem (CID 175273823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).