[[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid

C26H28BrF2O5P — CID 87832376

IUPAC[[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCc1cc(C(F)(F)P(=O)(O)O)c(Br)c(CC)c1COC(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C26H28BrF2O5P/c1-3-17-15-22(26(28,29)35(31,32)33)23(27)20(4-2)21(17)16-34-25(19-13-9-6-10-14-19)24(30)18-11-7-5-8-12-18/h5-15,24-25,30H,3-4,16H2,1-2H3,(H2,31,32,33)
InChIKeyJKEJEUQBZOWGGD-UHFFFAOYSA-N
MW569.38 g/mol
LogP6.79
Rot. Bonds10

About [[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 87832376) has the molecular formula C26H28BrF2O5P and a molecular weight of 569.38 g/mol. Its IUPAC name is [[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID87832376
Molecular FormulaC26H28BrF2O5P
Molecular Weight569.38 g/mol
Exact Mass568.08
IUPAC Name[[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESCCc1cc(C(F)(F)P(=O)(O)O)c(Br)c(CC)c1COC(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C26H28BrF2O5P/c1-3-17-15-22(26(28,29)35(31,32)33)23(27)20(4-2)21(17)16-34-25(19-13-9-6-10-14-19)24(30)18-11-7-5-8-12-18/h5-15,24-25,30H,3-4,16H2,1-2H3,(H2,31,32,33)
InChIKeyJKEJEUQBZOWGGD-UHFFFAOYSA-N
XLogP6.79
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.38
LogP ≤ 56.79
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-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid (CID 87832376) is [[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid is CCc1cc(C(F)(F)P(=O)(O)O)c(Br)c(CC)c1COC(c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of [[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is JKEJEUQBZOWGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrF2O5P/c1-3-17-15-22(26(28,29)35(31,32)33)23(27)20(4-2)21(17)16-34-25(19-13-9-6-10-14-19)24(30)18-11-7-5-8-12-18/h5-15,24-25,30H,3-4,16H2,1-2H3,(H2,31,32,33).
What are the key properties of [[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 569.38 g/mol, XLogP of 6.79, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-3,5-diethyl-4-[(2-hydroxy-1,2-diphenylethoxy)methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 87832376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).