bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate

C22H23O5P — CID 11418104

IUPACbis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate
SMILESCc1cccc(C)c1OP(=O)(Oc1cccc(O)c1)Oc1c(C)cccc1C
InChIInChI=1S/C22H23O5P/c1-15-8-5-9-16(2)21(15)26-28(24,25-20-13-7-12-19(23)14-20)27-22-17(3)10-6-11-18(22)4/h5-14,23H,1-4H3
InChIKeyOJUVOJCIHNPHSA-UHFFFAOYSA-N
MW398.40 g/mol
LogP6.27
Rot. Bonds6

About bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate

bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate (PubChem CID 11418104) has the molecular formula C22H23O5P and a molecular weight of 398.40 g/mol. Its IUPAC name is bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate.

Molecular Properties

Compound Namebis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate
PubChem CID11418104
Molecular FormulaC22H23O5P
Molecular Weight398.40 g/mol
Exact Mass398.13
IUPAC Namebis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate
SMILESCc1cccc(C)c1OP(=O)(Oc1cccc(O)c1)Oc1c(C)cccc1C
InChIInChI=1S/C22H23O5P/c1-15-8-5-9-16(2)21(15)26-28(24,25-20-13-7-12-19(23)14-20)27-22-17(3)10-6-11-18(22)4/h5-14,23H,1-4H3
InChIKeyOJUVOJCIHNPHSA-UHFFFAOYSA-N
XLogP6.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate?
The IUPAC name of bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate (CID 11418104) is bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate.
What is the SMILES notation for bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate?
The canonical SMILES for bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate is Cc1cccc(C)c1OP(=O)(Oc1cccc(O)c1)Oc1c(C)cccc1C.
What is the InChIKey of bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate?
The InChIKey is OJUVOJCIHNPHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O5P/c1-15-8-5-9-16(2)21(15)26-28(24,25-20-13-7-12-19(23)14-20)27-22-17(3)10-6-11-18(22)4/h5-14,23H,1-4H3.
What are the key properties of bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate?
bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate has a molecular weight of 398.40 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenyl) (3-hydroxyphenyl) phosphate is sourced from PubChem (CID 11418104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).