[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid

C17H15Br2F2O4P — CID 10164578

IUPAC[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COC/C=C/c2ccc(Br)cc2)cc1Br
InChIInChI=1S/C17H15Br2F2O4P/c18-14-6-3-12(4-7-14)2-1-9-25-11-13-5-8-15(16(19)10-13)17(20,21)26(22,23)24/h1-8,10H,9,11H2,(H2,22,23,24)/b2-1+
InChIKeyFLBJHYOTKLHMPZ-OWOJBTEDSA-N
MW512.08 g/mol
LogP5.67
Rot. Bonds7

About [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid

[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid (PubChem CID 10164578) has the molecular formula C17H15Br2F2O4P and a molecular weight of 512.08 g/mol. Its IUPAC name is [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid
PubChem CID10164578
Molecular FormulaC17H15Br2F2O4P
Molecular Weight512.08 g/mol
Exact Mass509.90
IUPAC Name[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid
SMILESO=P(O)(O)C(F)(F)c1ccc(COC/C=C/c2ccc(Br)cc2)cc1Br
InChIInChI=1S/C17H15Br2F2O4P/c18-14-6-3-12(4-7-14)2-1-9-25-11-13-5-8-15(16(19)10-13)17(20,21)26(22,23)24/h1-8,10H,9,11H2,(H2,22,23,24)/b2-1+
InChIKeyFLBJHYOTKLHMPZ-OWOJBTEDSA-N
XLogP5.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid with MolForge

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

Launch Full Analysis

Related Compounds

[[3-Bromo-7-(methoxymethyl)naphthalen-2-yl]-difluoromethyl]phosphonic acid
CID 44449556
[[2-Bromo-4-(hydroxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 9922948
[[2-Bromo-4-(phenylmethoxymethyl)phenyl]-difluoromethyl]phosphonic acid
CID 10112042
[[2-Bromo-4-[(4-methylsulfanylphenyl)methoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10138950
[[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-(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-fluorophenyl)methylsulfanyl]ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10206345
[[2-Bromo-4-[2-(4-tert-butylphenyl)ethoxymethyl]phenyl]-difluoromethyl]phosphonic acid
CID 10227484

Frequently Asked Questions

What is the IUPAC name of [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid (CID 10164578) is [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid is O=P(O)(O)C(F)(F)c1ccc(COC/C=C/c2ccc(Br)cc2)cc1Br.
What is the InChIKey of [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid?
The InChIKey is FLBJHYOTKLHMPZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C17H15Br2F2O4P/c18-14-6-3-12(4-7-14)2-1-9-25-11-13-5-8-15(16(19)10-13)17(20,21)26(22,23)24/h1-8,10H,9,11H2,(H2,22,23,24)/b2-1+.
What are the key properties of [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid?
[[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid has a molecular weight of 512.08 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-bromo-4-[[(E)-3-(4-bromophenyl)prop-2-enoxy]methyl]phenyl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 10164578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).