[4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C22H23O5P — CID 25149504

IUPAC[4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(-c2ccccc2)c1
InChIInChI=1S/C22H23O5P/c1-15-10-19(27-14-28(24,25)26)11-16(2)20(15)12-17-8-9-22(23)21(13-17)18-6-4-3-5-7-18/h3-11,13,23H,12,14H2,1-2H3,(H2,24,25,26)
InChIKeyGDGHGXAILIZPNP-UHFFFAOYSA-N
MW398.40 g/mol
LogP4.78
Rot. Bonds6

About [4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

[4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 25149504) has the molecular formula C22H23O5P and a molecular weight of 398.40 g/mol. Its IUPAC name is [4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID25149504
Molecular FormulaC22H23O5P
Molecular Weight398.40 g/mol
Exact Mass398.13
IUPAC Name[4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(-c2ccccc2)c1
InChIInChI=1S/C22H23O5P/c1-15-10-19(27-14-28(24,25)26)11-16(2)20(15)12-17-8-9-22(23)21(13-17)18-6-4-3-5-7-18/h3-11,13,23H,12,14H2,1-2H3,(H2,24,25,26)
InChIKeyGDGHGXAILIZPNP-UHFFFAOYSA-N
XLogP4.78
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3,3'-Dihydroxy-2,6-bis(4-hydroxybenzyl)-5-methoxybibenzyl
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MB-07344
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Magreth-1
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Magreth-16a
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CID 54592212

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 25149504) is [4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(-c2ccccc2)c1.
What is the InChIKey of [4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is GDGHGXAILIZPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O5P/c1-15-10-19(27-14-28(24,25)26)11-16(2)20(15)12-17-8-9-22(23)21(13-17)18-6-4-3-5-7-18/h3-11,13,23H,12,14H2,1-2H3,(H2,24,25,26).
What are the key properties of [4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 398.40 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxy-3-phenylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 25149504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).