1-bis(3-methylphenoxy)phosphorylpropan-2-one

C17H19O4P — CID 176899412

IUPAC1-bis(3-methylphenoxy)phosphorylpropan-2-one
SMILESCC(=O)CP(=O)(Oc1cccc(C)c1)Oc1cccc(C)c1
InChIInChI=1S/C17H19O4P/c1-13-6-4-8-16(10-13)20-22(19,12-15(3)18)21-17-9-5-7-14(2)11-17/h4-11H,12H2,1-3H3
InChIKeyGSUBOOCJKHLNAW-UHFFFAOYSA-N
MW318.31 g/mol
LogP4.54
Rot. Bonds6

About 1-bis(3-methylphenoxy)phosphorylpropan-2-one

1-bis(3-methylphenoxy)phosphorylpropan-2-one (PubChem CID 176899412) has the molecular formula C17H19O4P and a molecular weight of 318.31 g/mol. Its IUPAC name is 1-bis(3-methylphenoxy)phosphorylpropan-2-one.

Molecular Properties

Compound Name1-bis(3-methylphenoxy)phosphorylpropan-2-one
PubChem CID176899412
Molecular FormulaC17H19O4P
Molecular Weight318.31 g/mol
Exact Mass318.10
IUPAC Name1-bis(3-methylphenoxy)phosphorylpropan-2-one
SMILESCC(=O)CP(=O)(Oc1cccc(C)c1)Oc1cccc(C)c1
InChIInChI=1S/C17H19O4P/c1-13-6-4-8-16(10-13)20-22(19,12-15(3)18)21-17-9-5-7-14(2)11-17/h4-11H,12H2,1-3H3
InChIKeyGSUBOOCJKHLNAW-UHFFFAOYSA-N
XLogP4.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 54.54
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

azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729
1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene
CID 71383172
1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
CID 91739019
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
ethoxy (3-methylphenyl) hydrogen phosphate
CID 172816052
1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
CID 91736556
hydroxy-methyl-(3-methylphenoxy)-sulfanylidene-λ5-phosphane
CID 21154482
3-methyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 732321
1-(3-methylphenoxy)butan-2-one
CID 19100291
methyl (3-methylphenyl) phenyl phosphate
CID 21410402
ethyl 2-[benzylsulfanylcarbonyl-[bis(3-methylphenoxy)phosphorylmethyl]amino]acetate
CID 12791037

Frequently Asked Questions

What is the IUPAC name of 1-bis(3-methylphenoxy)phosphorylpropan-2-one?
The IUPAC name of 1-bis(3-methylphenoxy)phosphorylpropan-2-one (CID 176899412) is 1-bis(3-methylphenoxy)phosphorylpropan-2-one.
What is the SMILES notation for 1-bis(3-methylphenoxy)phosphorylpropan-2-one?
The canonical SMILES for 1-bis(3-methylphenoxy)phosphorylpropan-2-one is CC(=O)CP(=O)(Oc1cccc(C)c1)Oc1cccc(C)c1.
What is the InChIKey of 1-bis(3-methylphenoxy)phosphorylpropan-2-one?
The InChIKey is GSUBOOCJKHLNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O4P/c1-13-6-4-8-16(10-13)20-22(19,12-15(3)18)21-17-9-5-7-14(2)11-17/h4-11H,12H2,1-3H3.
What are the key properties of 1-bis(3-methylphenoxy)phosphorylpropan-2-one?
1-bis(3-methylphenoxy)phosphorylpropan-2-one has a molecular weight of 318.31 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bis(3-methylphenoxy)phosphorylpropan-2-one is sourced from PubChem (CID 176899412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).