1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene

C22H31O3P — CID 71383172

IUPAC1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene
SMILESCCCCCCCCP(=O)(Oc1cccc(C)c1)Oc1cccc(C)c1
InChIInChI=1S/C22H31O3P/c1-4-5-6-7-8-9-16-26(23,24-21-14-10-12-19(2)17-21)25-22-15-11-13-20(3)18-22/h10-15,17-18H,4-9,16H2,1-3H3
InChIKeyOYLVEUSGXWFHGH-UHFFFAOYSA-N
MW374.46 g/mol
LogP7.31
Rot. Bonds11

About 1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene

1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene (PubChem CID 71383172) has the molecular formula C22H31O3P and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene.

Molecular Properties

Compound Name1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene
PubChem CID71383172
Molecular FormulaC22H31O3P
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene
SMILESCCCCCCCCP(=O)(Oc1cccc(C)c1)Oc1cccc(C)c1
InChIInChI=1S/C22H31O3P/c1-4-5-6-7-8-9-16-26(23,24-21-14-10-12-19(2)17-21)25-22-15-11-13-20(3)18-22/h10-15,17-18H,4-9,16H2,1-3H3
InChIKeyOYLVEUSGXWFHGH-UHFFFAOYSA-N
XLogP7.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.46
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl(nonoxy)phosphoryl]oxy-3-methylbenzene
CID 91736556
1-[butyl(ethoxy)phosphoryl]oxy-3-methylbenzene
CID 91739019
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
1-bis(3-methylphenoxy)phosphorylpropan-2-one
CID 176899412
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729
1-hexylperoxyperoxy-3-methylbenzene
CID 175044288
tris(3-tetradecoxyphenyl) phosphate
CID 139759715
azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
[butyl(methoxy)phosphoryl]oxybenzene
CID 125474824
N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene?
The IUPAC name of 1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene (CID 71383172) is 1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene.
What is the SMILES notation for 1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene?
The canonical SMILES for 1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene is CCCCCCCCP(=O)(Oc1cccc(C)c1)Oc1cccc(C)c1.
What is the InChIKey of 1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene?
The InChIKey is OYLVEUSGXWFHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31O3P/c1-4-5-6-7-8-9-16-26(23,24-21-14-10-12-19(2)17-21)25-22-15-11-13-20(3)18-22/h10-15,17-18H,4-9,16H2,1-3H3.
What are the key properties of 1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene?
1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene has a molecular weight of 374.46 g/mol, XLogP of 7.31, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-methylphenoxy)-octylphosphoryl]oxybenzene is sourced from PubChem (CID 71383172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).