[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium

C28H25NO2P+ — CID 11827425

IUPAC[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
SMILESC/C(=C\c1ccc([N+](=O)[O-])cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO2P/c1-23(21-24-17-19-25(20-18-24)29(30)31)22-32(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-21H,22H2,1H3/q+1/b23-21+
InChIKeyQTXDLRRULVPNGG-XTQSDGFTSA-N
MW438.49 g/mol
LogP5.99
Rot. Bonds7

About [(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium

[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium (PubChem CID 11827425) has the molecular formula C28H25NO2P+ and a molecular weight of 438.49 g/mol. Its IUPAC name is [(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
PubChem CID11827425
Molecular FormulaC28H25NO2P+
Molecular Weight438.49 g/mol
Exact Mass438.16
IUPAC Name[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
SMILESC/C(=C\c1ccc([N+](=O)[O-])cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25NO2P/c1-23(21-24-17-19-25(20-18-24)29(30)31)22-32(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-21H,22H2,1H3/q+1/b23-21+
InChIKeyQTXDLRRULVPNGG-XTQSDGFTSA-N
XLogP5.99
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium
CID 19914868
(4-nitrophenyl)-triphenylphosphanium chloride
CID 19371264
dimethyl-(4-nitrophenyl)-phenylphosphanium
CID 140606508
1-[(E)-2-fluorobut-1-enyl]-4-nitrobenzene
CID 44549550
(Z)-3-fluoro-4-(4-nitrophenyl)but-3-en-2-one
CID 11586518
(3Z)-3-benzylidene-5-(4-nitrophenyl)pentan-2-one
CID 102283600
(E)-2-(4-nitrophenyl)-1-phenylhept-1-en-3-one
CID 138971441
acetic acid;benzene;nitrobenzene;propane
CID 91358448
[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]methyl-triphenylphosphanium bromide
CID 11801475
[2-(4-nitrophenyl)-1-phosphonoethenyl]phosphonic acid
CID 23271390
(1E,4E)-1-(4-nitrophenyl)-5-phenylpenta-1,4-dien-3-ol
CID 23263853
(E)-4-hydroxy-6-(4-nitrophenyl)hex-5-en-2-one
CID 11333795

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium?
The IUPAC name of [(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium (CID 11827425) is [(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium.
What is the SMILES notation for [(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium?
The canonical SMILES for [(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium is C/C(=C\c1ccc([N+](=O)[O-])cc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium?
The InChIKey is QTXDLRRULVPNGG-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H25NO2P/c1-23(21-24-17-19-25(20-18-24)29(30)31)22-32(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-21H,22H2,1H3/q+1/b23-21+.
What are the key properties of [(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium?
[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium has a molecular weight of 438.49 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methyl-3-(4-nitrophenyl)prop-2-enyl]-triphenylphosphanium is sourced from PubChem (CID 11827425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).