2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium

C22H19Cl2FO4P+ — CID 68532850

IUPAC2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium
SMILESO=[P+](O)CCOc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H18Cl2FO4P/c23-20-12-18(29-7-8-30(27)28)13-21(24)19(20)11-15-3-6-22(26)16(10-15)9-14-1-4-17(25)5-2-14/h1-6,10,12-13H,7-9,11H2,(H-,26,27,28)/p+1
InChIKeyKDRMGIYPYNSBGW-UHFFFAOYSA-O
MW468.27 g/mol
LogP6.13
Rot. Bonds8

About 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium

2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium (PubChem CID 68532850) has the molecular formula C22H19Cl2FO4P+ and a molecular weight of 468.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium
PubChem CID68532850
Molecular FormulaC22H19Cl2FO4P+
Molecular Weight468.27 g/mol
Exact Mass467.04
IUPAC Name2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium
SMILESO=[P+](O)CCOc1cc(Cl)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C22H18Cl2FO4P/c23-20-12-18(29-7-8-30(27)28)13-21(24)19(20)11-15-3-6-22(26)16(10-15)9-14-1-4-17(25)5-2-14/h1-6,10,12-13H,7-9,11H2,(H-,26,27,28)/p+1
InChIKeyKDRMGIYPYNSBGW-UHFFFAOYSA-O
XLogP6.13
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.27
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium (CID 68532850) is 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium is O=[P+](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]ethyl-hydroxy-oxophosphanium?
The InChIKey is KDRMGIYPYNSBGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H18Cl2FO4P/c23-20-12-18(29-7-8-30(27)28)13-21(24)19(20)11-15-3-6-22(26)16(10-15)9-14-1-4-17(25)5-2-14/h1-6,10,12-13H,7-9,11H2,(H-,26,27,28)/p+1.
What are the key properties of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium?
2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]ethyl-hydroxy-oxophosphanium has a molecular weight of 468.27 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 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]ethyl-hydroxy-oxophosphanium is sourced from PubChem (CID 68532850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).