3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one

C11H14ClO4P — CID 13287894

IUPAC3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one
SMILESCOP(=O)(OC)C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClO4P/c1-15-17(14,16-2)11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,5,8H2,1-2H3
InChIKeyAVIXBXVUOUVMSV-UHFFFAOYSA-N
MW276.66 g/mol
LogP3.29
Rot. Bonds6

About 3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one

3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one (PubChem CID 13287894) has the molecular formula C11H14ClO4P and a molecular weight of 276.66 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one
PubChem CID13287894
Molecular FormulaC11H14ClO4P
Molecular Weight276.66 g/mol
Exact Mass276.03
IUPAC Name3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one
SMILESCOP(=O)(OC)C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClO4P/c1-15-17(14,16-2)11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,5,8H2,1-2H3
InChIKeyAVIXBXVUOUVMSV-UHFFFAOYSA-N
XLogP3.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.66
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-chlorophenyl)-2-oxobutanoate
CID 18370340
1-dimethoxyphosphoryl-5-phenylpentan-1-one
CID 118861235
acetyl 3-(4-chlorophenyl)propanoate
CID 174360219
methyl 4-(4-chlorophenyl)-2-hydroxyiminobutanoate
CID 73432751
2-[3-(4-chlorophenyl)propanoyl-(2-methylpropyl)amino]acetic acid
CID 119192835
3-(4-dimethoxyphosphorylcarbonyloxyphenyl)propanoic acid
CID 512119
1-amino-4-(4-chlorophenyl)butan-2-one
CID 59029546
1-[2,2-bis(dimethoxyphosphoryl)ethyl]-4-chlorobenzene
CID 10193691
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-2-ethylbutanamide
CID 108542578
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47133600
methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115232554

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one (CID 13287894) is 3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one is COP(=O)(OC)C(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one?
The InChIKey is AVIXBXVUOUVMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClO4P/c1-15-17(14,16-2)11(13)8-5-9-3-6-10(12)7-4-9/h3-4,6-7H,5,8H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one?
3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one has a molecular weight of 276.66 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-dimethoxyphosphorylpropan-1-one is sourced from PubChem (CID 13287894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).