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

C22H20Cl2FO5P — CID 68534103

IUPAC2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid
SMILESO=P(O)(O)CCOc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H20Cl2FO5P/c23-20-12-18(30-7-8-31(27,28)29)13-21(24)19(20)11-15-3-6-22(26)16(10-15)9-14-1-4-17(25)5-2-14/h1-6,10,12-13,26H,7-9,11H2,(H2,27,28,29)
InChIKeyRMVRNKRQBSMATR-UHFFFAOYSA-N
MW485.28 g/mol
LogP5.58
Rot. Bonds8

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

2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid (PubChem CID 68534103) has the molecular formula C22H20Cl2FO5P and a molecular weight of 485.28 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid
PubChem CID68534103
Molecular FormulaC22H20Cl2FO5P
Molecular Weight485.28 g/mol
Exact Mass484.04
IUPAC Name2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid
SMILESO=P(O)(O)CCOc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H20Cl2FO5P/c23-20-12-18(30-7-8-31(27,28)29)13-21(24)19(20)11-15-3-6-22(26)16(10-15)9-14-1-4-17(25)5-2-14/h1-6,10,12-13,26H,7-9,11H2,(H2,27,28,29)
InChIKeyRMVRNKRQBSMATR-UHFFFAOYSA-N
XLogP5.58
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.28
LogP ≤ 55.58
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]ethylphosphonic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid (CID 68534103) is 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid is O=P(O)(O)CCOc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid?
The InChIKey is RMVRNKRQBSMATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FO5P/c23-20-12-18(30-7-8-31(27,28)29)13-21(24)19(20)11-15-3-6-22(26)16(10-15)9-14-1-4-17(25)5-2-14/h1-6,10,12-13,26H,7-9,11H2,(H2,27,28,29).
What are the key properties of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid?
2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethylphosphonic acid has a molecular weight of 485.28 g/mol, XLogP of 5.58, 8 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]ethylphosphonic acid is sourced from PubChem (CID 68534103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).