2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid

C23H22Cl2FO5P — CID 68534291

IUPAC2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid
SMILESCC(C)(Oc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1)P(=O)(O)O
InChIInChI=1S/C23H22Cl2FO5P/c1-23(2,32(28,29)30)31-18-12-20(24)19(21(25)13-18)11-15-5-8-22(27)16(10-15)9-14-3-6-17(26)7-4-14/h3-8,10,12-13,27H,9,11H2,1-2H3,(H2,28,29,30)
InChIKeyUIERXYGOAIRXBP-UHFFFAOYSA-N
MW499.30 g/mol
LogP6.31
Rot. Bonds7

About 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid

2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid (PubChem CID 68534291) has the molecular formula C23H22Cl2FO5P and a molecular weight of 499.30 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid
PubChem CID68534291
Molecular FormulaC23H22Cl2FO5P
Molecular Weight499.30 g/mol
Exact Mass498.06
IUPAC Name2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid
SMILESCC(C)(Oc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1)P(=O)(O)O
InChIInChI=1S/C23H22Cl2FO5P/c1-23(2,32(28,29)30)31-18-12-20(24)19(21(25)13-18)11-15-5-8-22(27)16(10-15)9-14-3-6-17(26)7-4-14/h3-8,10,12-13,27H,9,11H2,1-2H3,(H2,28,29,30)
InChIKeyUIERXYGOAIRXBP-UHFFFAOYSA-N
XLogP6.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.30
LogP ≤ 56.31
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 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid (CID 68534291) is 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid is CC(C)(Oc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1)P(=O)(O)O.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid?
The InChIKey is UIERXYGOAIRXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2FO5P/c1-23(2,32(28,29)30)31-18-12-20(24)19(21(25)13-18)11-15-5-8-22(27)16(10-15)9-14-3-6-17(26)7-4-14/h3-8,10,12-13,27H,9,11H2,1-2H3,(H2,28,29,30).
What are the key properties of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid?
2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid has a molecular weight of 499.30 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]propan-2-ylphosphonic acid is sourced from PubChem (CID 68534291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).