[[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid

C26H28BrF2O4P — CID 87829364

IUPAC[[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid
SMILESCCc1cc(C(F)(F)P(=O)(O)O)c(Br)c(CC)c1COC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28BrF2O4P/c1-3-19-16-23(26(28,29)34(30,31)32)25(27)21(4-2)22(19)17-33-24(20-13-9-6-10-14-20)15-18-11-7-5-8-12-18/h5-14,16,24H,3-4,15,17H2,1-2H3,(H2,30,31,32)
InChIKeyOLKNUESIXOOVOX-UHFFFAOYSA-N
MW553.38 g/mol
LogP7.30
Rot. Bonds10

About [[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid (PubChem CID 87829364) has the molecular formula C26H28BrF2O4P and a molecular weight of 553.38 g/mol. Its IUPAC name is [[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid
PubChem CID87829364
Molecular FormulaC26H28BrF2O4P
Molecular Weight553.38 g/mol
Exact Mass552.09
IUPAC Name[[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid
SMILESCCc1cc(C(F)(F)P(=O)(O)O)c(Br)c(CC)c1COC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28BrF2O4P/c1-3-19-16-23(26(28,29)34(30,31)32)25(27)21(4-2)22(19)17-33-24(20-13-9-6-10-14-20)15-18-11-7-5-8-12-18/h5-14,16,24H,3-4,15,17H2,1-2H3,(H2,30,31,32)
InChIKeyOLKNUESIXOOVOX-UHFFFAOYSA-N
XLogP7.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.38
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[[3-Bromo-7-(methoxymethyl)naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 44449556
[[2-Bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10112042
[[2-Bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10140971
[[2-Bromo-4-[2-(2-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10141733
[[2-Bromo-4-(2,3-diphenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10142303
[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid
CID 10164578
[[2-Bromo-4-(2-phenylpropoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10181401
[[2-Bromo-4-(2-naphthalen-1-ylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10183736
[[2-Bromo-4-[2-(4-bromophenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10185360
[[2-Bromo-4-[2-(4-tert-butylphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10227484
[[2-Bromo-4-(2,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10228593
[[2-Bromo-4-(1,2-diphenylethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10228594

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid (CID 87829364) is [[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid is CCc1cc(C(F)(F)P(=O)(O)O)c(Br)c(CC)c1COC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid?
The InChIKey is OLKNUESIXOOVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrF2O4P/c1-3-19-16-23(26(28,29)34(30,31)32)25(27)21(4-2)22(19)17-33-24(20-13-9-6-10-14-20)15-18-11-7-5-8-12-18/h5-14,16,24H,3-4,15,17H2,1-2H3,(H2,30,31,32).
What are the key properties of [[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid has a molecular weight of 553.38 g/mol, XLogP of 7.30, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-(1,2-diphenylethoxymethyl)-3,5-diethylphenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 87829364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).