[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid

C18H23O6P — CID 25149598

IUPAC[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C18H23O6P/c1-11(2)16-9-14(5-6-17(16)19)24-18-12(3)7-15(8-13(18)4)23-10-25(20,21)22/h5-9,11,19H,10H2,1-4H3,(H2,20,21,22)
InChIKeyNHIDWXMLJGPDMM-UHFFFAOYSA-N
MW366.35 g/mol
LogP4.44
Rot. Bonds6

About [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid

[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 25149598) has the molecular formula C18H23O6P and a molecular weight of 366.35 g/mol. Its IUPAC name is [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID25149598
Molecular FormulaC18H23O6P
Molecular Weight366.35 g/mol
Exact Mass366.12
IUPAC Name[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C18H23O6P/c1-11(2)16-9-14(5-6-17(16)19)24-18-12(3)7-15(8-13(18)4)23-10-25(20,21)22/h5-9,11,19H,10H2,1-4H3,(H2,20,21,22)
InChIKeyNHIDWXMLJGPDMM-UHFFFAOYSA-N
XLogP4.44
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid (CID 25149598) is [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid is Cc1cc(OCP(=O)(O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is NHIDWXMLJGPDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O6P/c1-11(2)16-9-14(5-6-17(16)19)24-18-12(3)7-15(8-13(18)4)23-10-25(20,21)22/h5-9,11,19H,10H2,1-4H3,(H2,20,21,22).
What are the key properties of [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid?
[4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 366.35 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-3-propan-2-ylphenoxy)-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 25149598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).