2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene

C22H23O3P — CID 169085413

IUPAC2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene
SMILESCc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)c2ccccc2)c1
InChIInChI=1S/C22H23O3P/c1-16-10-12-18(3)21(14-16)24-26(23,20-8-6-5-7-9-20)25-22-15-17(2)11-13-19(22)4/h5-15H,1-4H3
InChIKeyQSCYVBNLVDXFJR-UHFFFAOYSA-N
MW366.40 g/mol
LogP5.90
Rot. Bonds5

About 2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene

2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene (PubChem CID 169085413) has the molecular formula C22H23O3P and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene.

Molecular Properties

Compound Name2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene
PubChem CID169085413
Molecular FormulaC22H23O3P
Molecular Weight366.40 g/mol
Exact Mass366.14
IUPAC Name2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene
SMILESCc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)c2ccccc2)c1
InChIInChI=1S/C22H23O3P/c1-16-10-12-18(3)21(14-16)24-26(23,20-8-6-5-7-9-20)25-22-15-17(2)11-13-19(22)4/h5-15H,1-4H3
InChIKeyQSCYVBNLVDXFJR-UHFFFAOYSA-N
XLogP5.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.40
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene?
The IUPAC name of 2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene (CID 169085413) is 2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene.
What is the SMILES notation for 2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene?
The canonical SMILES for 2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene is Cc1ccc(C)c(OP(=O)(Oc2cc(C)ccc2C)c2ccccc2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene?
The InChIKey is QSCYVBNLVDXFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O3P/c1-16-10-12-18(3)21(14-16)24-26(23,20-8-6-5-7-9-20)25-22-15-17(2)11-13-19(22)4/h5-15H,1-4H3.
What are the key properties of 2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene?
2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene has a molecular weight of 366.40 g/mol, XLogP of 5.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenoxy)-phenylphosphoryl]oxy-1,4-dimethylbenzene is sourced from PubChem (CID 169085413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).