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

C16H17Cl2O5P — CID 25149592

IUPAC[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(CP(=O)(O)O)cc2Cl)ccc1O
InChIInChI=1S/C16H17Cl2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
InChIKeyDYNDGIZYGFNWSL-UHFFFAOYSA-N
MW391.19 g/mol
LogP5.29
Rot. Bonds5

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

[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid (PubChem CID 25149592) has the molecular formula C16H17Cl2O5P and a molecular weight of 391.19 g/mol. Its IUPAC name is [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid
PubChem CID25149592
Molecular FormulaC16H17Cl2O5P
Molecular Weight391.19 g/mol
Exact Mass390.02
IUPAC Name[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(CP(=O)(O)O)cc2Cl)ccc1O
InChIInChI=1S/C16H17Cl2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
InChIKeyDYNDGIZYGFNWSL-UHFFFAOYSA-N
XLogP5.29
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.19
LogP ≤ 55.29
H-Bond Donors ≤ 53
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 [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid?
The IUPAC name of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid (CID 25149592) is [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid.
What is the SMILES notation for [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid?
The canonical SMILES for [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid is CC(C)c1cc(Oc2c(Cl)cc(CP(=O)(O)O)cc2Cl)ccc1O.
What is the InChIKey of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid?
The InChIKey is DYNDGIZYGFNWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2O5P/c1-9(2)12-7-11(3-4-15(12)19)23-16-13(17)5-10(6-14(16)18)8-24(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22).
What are the key properties of [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid?
[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid has a molecular weight of 391.19 g/mol, XLogP of 5.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]methylphosphonic acid is sourced from PubChem (CID 25149592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).