1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene

C21H21O3P — CID 54463296

IUPAC1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21O3P/c1-16-4-10-19(11-5-16)23-25(22,21-14-8-18(3)9-15-21)24-20-12-6-17(2)7-13-20/h4-15H,1-3H3
InChIKeyXDCOXHNHAVWFLJ-UHFFFAOYSA-N
MW352.37 g/mol
LogP5.59
Rot. Bonds5

About 1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene

1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene (PubChem CID 54463296) has the molecular formula C21H21O3P and a molecular weight of 352.37 g/mol. Its IUPAC name is 1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene.

Molecular Properties

Compound Name1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene
PubChem CID54463296
Molecular FormulaC21H21O3P
Molecular Weight352.37 g/mol
Exact Mass352.12
IUPAC Name1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21O3P/c1-16-4-10-19(11-5-16)23-25(22,21-14-8-18(3)9-15-21)24-20-12-6-17(2)7-13-20/h4-15H,1-3H3
InChIKeyXDCOXHNHAVWFLJ-UHFFFAOYSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.37
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(dimethylamino)phenoxy]-[4-(dimethylamino)phenyl]phosphoryl]oxy-N,N-dimethylaniline
CID 91873134
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
dimagnesium;(4-methylphenyl) phosphate;dichloride
CID 153434110
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
prop-1-ene;tris(4-methylphenyl) phosphate
CID 174447332
isocyanic acid;tris(4-methylphenyl) phosphate
CID 174832408
1-[[4-[4-bis(3,5-ditert-butylphenoxy)phosphorylphenyl]phenyl]-(3,5-ditert-butylphenoxy)phosphoryl]oxy-3,5-ditert-butylbenzene
CID 141277861

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene?
The IUPAC name of 1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene (CID 54463296) is 1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene.
What is the SMILES notation for 1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene?
The canonical SMILES for 1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene?
The InChIKey is XDCOXHNHAVWFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O3P/c1-16-4-10-19(11-5-16)23-25(22,21-14-8-18(3)9-15-21)24-20-12-6-17(2)7-13-20/h4-15H,1-3H3.
What are the key properties of 1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene?
1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene has a molecular weight of 352.37 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(4-methylphenoxy)-(4-methylphenyl)phosphoryl]oxybenzene is sourced from PubChem (CID 54463296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).