[2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide

C33H25BrClO3P — CID 56950938

IUPAC[2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide
SMILESO=C(Oc1ccc(Cl)cc1C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C33H25ClO3P.BrH/c34-26-21-22-32(37-33(36)25-13-5-1-6-14-25)30(23-26)31(35)24-38(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;/h1-23H,24H2;1H/q+1;/p-1
InChIKeyMAPCTTPNSWWRKA-UHFFFAOYSA-M
MW615.89 g/mol
LogP3.74
Rot. Bonds8

About [2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide

[2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide (PubChem CID 56950938) has the molecular formula C33H25BrClO3P and a molecular weight of 615.89 g/mol. Its IUPAC name is [2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide
PubChem CID56950938
Molecular FormulaC33H25BrClO3P
Molecular Weight615.89 g/mol
Exact Mass614.04
IUPAC Name[2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide
SMILESO=C(Oc1ccc(Cl)cc1C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C33H25ClO3P.BrH/c34-26-21-22-32(37-33(36)25-13-5-1-6-14-25)30(23-26)31(35)24-38(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;/h1-23H,24H2;1H/q+1;/p-1
InChIKeyMAPCTTPNSWWRKA-UHFFFAOYSA-M
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.89
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[3-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54855211
5-chloro-2-(3-ethoxybenzoyl)oxybenzoic acid
CID 54855059
ethyl 3-(2-benzoyloxy-5-chlorobenzoyl)-3-bromoazirine-2-carboxylate
CID 59264779
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
[5-chloro-2-(3-methyl-2-pyridinyl)phenyl] benzoate
CID 132516583
[5-chloro-2-[(3,4-dichlorophenyl)carbamoyl]phenyl] benzoate
CID 86575054
(2-acetyl-4-ethylphenyl) benzoate
CID 11832389
(2-acetyl-4-chlorophenyl) 3-methoxybenzoate
CID 13190809
5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
CID 54854781
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 1218417
methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide?
The IUPAC name of [2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide (CID 56950938) is [2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide.
What is the SMILES notation for [2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide?
The canonical SMILES for [2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide is O=C(Oc1ccc(Cl)cc1C(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide?
The InChIKey is MAPCTTPNSWWRKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H25ClO3P.BrH/c34-26-21-22-32(37-33(36)25-13-5-1-6-14-25)30(23-26)31(35)24-38(27-15-7-2-8-16-27,28-17-9-3-10-18-28)29-19-11-4-12-20-29;/h1-23H,24H2;1H/q+1;/p-1.
What are the key properties of [2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide?
[2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide has a molecular weight of 615.89 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoyloxy-5-chlorophenyl)-2-oxoethyl]-triphenylphosphanium bromide is sourced from PubChem (CID 56950938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).