1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one

C13H19O5P — CID 76844868

IUPAC1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one
SMILESCOCc1ccc(CC(=O)CP(=O)(OC)OC)cc1
InChIInChI=1S/C13H19O5P/c1-16-9-12-6-4-11(5-7-12)8-13(14)10-19(15,17-2)18-3/h4-7H,8-10H2,1-3H3
InChIKeyAKVGQXADDSCMSD-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.43
Rot. Bonds8

About 1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one

1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one (PubChem CID 76844868) has the molecular formula C13H19O5P and a molecular weight of 286.26 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one
PubChem CID76844868
Molecular FormulaC13H19O5P
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one
SMILESCOCc1ccc(CC(=O)CP(=O)(OC)OC)cc1
InChIInChI=1S/C13H19O5P/c1-16-9-12-6-4-11(5-7-12)8-13(14)10-19(15,17-2)18-3/h4-7H,8-10H2,1-3H3
InChIKeyAKVGQXADDSCMSD-UHFFFAOYSA-N
XLogP2.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.43
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 1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one (CID 76844868) is 1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one is COCc1ccc(CC(=O)CP(=O)(OC)OC)cc1.
What is the InChIKey of 1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one?
The InChIKey is AKVGQXADDSCMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O5P/c1-16-9-12-6-4-11(5-7-12)8-13(14)10-19(15,17-2)18-3/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one?
1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one has a molecular weight of 286.26 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3-[4-(methoxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 76844868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).