[3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium

C33H25BrClFO2P+ — CID 169055247

IUPAC[3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium
SMILESO=C(COc1c(Br)cccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1F
InChIInChI=1S/C33H25BrClFO2P/c34-30-18-10-11-24(33(30)38-22-32(37)29-20-19-25(35)21-31(29)36)23-39(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-21H,22-23H2/q+1
InChIKeyWMEIGKQOTHMMLQ-UHFFFAOYSA-N
MW618.89 g/mol
LogP8.00
Rot. Bonds9

About [3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium

[3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium (PubChem CID 169055247) has the molecular formula C33H25BrClFO2P+ and a molecular weight of 618.89 g/mol. Its IUPAC name is [3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium
PubChem CID169055247
Molecular FormulaC33H25BrClFO2P+
Molecular Weight618.89 g/mol
Exact Mass617.04
IUPAC Name[3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium
SMILESO=C(COc1c(Br)cccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1F
InChIInChI=1S/C33H25BrClFO2P/c34-30-18-10-11-24(33(30)38-22-32(37)29-20-19-25(35)21-31(29)36)23-39(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-21H,22-23H2/q+1
InChIKeyWMEIGKQOTHMMLQ-UHFFFAOYSA-N
XLogP8.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.89
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-bromonaphthalen-1-yl)methyl-triphenylphosphanium
CID 131887795
(5-chloro-2-methoxycarbonylphenyl)methyl-triphenylphosphanium
CID 121305797
2-(2-bromo-4-chlorophenoxy)-1-(2,4-difluorophenyl)ethanone
CID 60656484
2-(2,6-dibromophenoxy)-1-phenylethanone
CID 60593987
2-bromo-1-(4-chloro-2-fluorophenyl)ethanone
CID 22121443
(2-phenacyloxyphenyl)methyl-triphenylphosphanium
CID 172741164
2-(3-chlorophenoxy)-1-(2,4-difluorophenyl)ethanone
CID 60656400
2-(2,6-dichlorophenoxy)-1-(2-fluorophenyl)ethanone
CID 60626540
2-[(2-bromophenyl)methoxy]-1-(2-fluorophenyl)ethanone
CID 82826611
(2-bromophenyl)methyl-triphenylphosphanium;hydrobromide
CID 174764929
2-(3-bromo-2-iodophenoxy)-1-(2,4-dichlorophenyl)ethanone
CID 166094938
2-(2,5-dichlorophenoxy)-1-(2-fluorophenyl)ethanone
CID 60623205

Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium?
The IUPAC name of [3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium (CID 169055247) is [3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium.
What is the SMILES notation for [3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium?
The canonical SMILES for [3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium is O=C(COc1c(Br)cccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1F.
What is the InChIKey of [3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium?
The InChIKey is WMEIGKQOTHMMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25BrClFO2P/c34-30-18-10-11-24(33(30)38-22-32(37)29-20-19-25(35)21-31(29)36)23-39(26-12-4-1-5-13-26,27-14-6-2-7-15-27)28-16-8-3-9-17-28/h1-21H,22-23H2/q+1.
What are the key properties of [3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium?
[3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium has a molecular weight of 618.89 g/mol, XLogP of 8.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-[2-(4-chloro-2-fluorophenyl)-2-oxoethoxy]phenyl]methyl-triphenylphosphanium is sourced from PubChem (CID 169055247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).