[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide

C32H25BrNO4P — CID 52920671

IUPAC[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide
SMILESO=C(Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C32H25NO4P.BrH/c34-32(25-20-22-27(23-21-25)33(35)36)37-31-19-11-10-12-26(31)24-38(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30;/h1-23H,24H2;1H/q+1;/p-1
InChIKeyFPDJBUWJAXHFSZ-UHFFFAOYSA-M
MW598.43 g/mol
LogP3.31
Rot. Bonds8

About [2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide

[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide (PubChem CID 52920671) has the molecular formula C32H25BrNO4P and a molecular weight of 598.43 g/mol. Its IUPAC name is [2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide
PubChem CID52920671
Molecular FormulaC32H25BrNO4P
Molecular Weight598.43 g/mol
Exact Mass597.07
IUPAC Name[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide
SMILESO=C(Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.[Br-]
InChIInChI=1S/C32H25NO4P.BrH/c34-32(25-20-22-27(23-21-25)33(35)36)37-31-19-11-10-12-26(31)24-38(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30;/h1-23H,24H2;1H/q+1;/p-1
InChIKeyFPDJBUWJAXHFSZ-UHFFFAOYSA-M
XLogP3.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-bromophenyl) 4-nitrobenzoate
CID 7733538
(2-bromo-4-nitrophenyl)methyl-triphenylphosphanium
CID 87899109
[2-[(2Z)-2-[(4-nitrophenyl)hydrazinylidene]propyl]phenyl] benzoate
CID 6269804
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
[2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate
CID 141055825
[2-[2-amino-3-(4-nitrophenyl)-3-oxopropyl]phenyl]methyl 4-nitrobenzoate
CID 20533920
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
guanidine;(4-nitrophenyl) benzoate
CID 68771606
[2-[3-[di(propan-2-yl)amino]-2-phenylpropyl]-4-(hydroxymethyl)phenyl] 4-nitrobenzoate
CID 70139305
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide?
The IUPAC name of [2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide (CID 52920671) is [2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide.
What is the SMILES notation for [2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide?
The canonical SMILES for [2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide is O=C(Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.[Br-].
What is the InChIKey of [2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide?
The InChIKey is FPDJBUWJAXHFSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H25NO4P.BrH/c34-32(25-20-22-27(23-21-25)33(35)36)37-31-19-11-10-12-26(31)24-38(28-13-4-1-5-14-28,29-15-6-2-7-16-29)30-17-8-3-9-18-30;/h1-23H,24H2;1H/q+1;/p-1.
What are the key properties of [2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide?
[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide has a molecular weight of 598.43 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide is sourced from PubChem (CID 52920671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).