4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium

C40H40N2O2P+ — CID 127045979

IUPAC4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium
SMILESCC(C)Cn1nc(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C40H40N2O2P/c1-31(2)30-42-40(43)38-23-13-12-22-37(38)39(41-42)32-24-26-33(27-25-32)44-28-14-15-29-45(34-16-6-3-7-17-34,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-13,16-27,31H,14-15,28-30H2,1-2H3/q+1
InChIKeyVDOGRODDBMYDND-UHFFFAOYSA-N
MW611.75 g/mol
LogP7.87
Rot. Bonds12

About 4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium

4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium (PubChem CID 127045979) has the molecular formula C40H40N2O2P+ and a molecular weight of 611.75 g/mol. Its IUPAC name is 4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium.

Molecular Properties

Compound Name4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium
PubChem CID127045979
Molecular FormulaC40H40N2O2P+
Molecular Weight611.75 g/mol
Exact Mass611.28
IUPAC Name4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium
SMILESCC(C)Cn1nc(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc2c1=O
InChIInChI=1S/C40H40N2O2P/c1-31(2)30-42-40(43)38-23-13-12-22-37(38)39(41-42)32-24-26-33(27-25-32)44-28-14-15-29-45(34-16-6-3-7-17-34,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-13,16-27,31H,14-15,28-30H2,1-2H3/q+1
InChIKeyVDOGRODDBMYDND-UHFFFAOYSA-N
XLogP7.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-ethyl-4-oxophthalazin-1-yl)phenoxy]butyl-triphenylphosphanium
CID 127045970
4-[4-[3-(cyclopropylmethyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium
CID 127045980
4-(3,4-difluorophenyl)-2-(2-methylpropyl)phthalazin-1-one
CID 78881007
2-(2-hydroxy-3-phenoxypropyl)-4-phenylphthalazin-1-one
CID 24651197
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 24651279
methyl 4-[2-hydroxy-3-(1-oxo-4-phenylphthalazin-2-yl)propoxy]benzoate
CID 46529511
2-(2-hydroxyethoxymethyl)-4-phenylphthalazin-1-one
CID 139231441
6-phenoxyhexyl(triphenyl)phosphanium
CID 71515133
4-(4-formylphenoxy)butyl-triphenylphosphanium bromide
CID 159011152
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-4-(4-methylphenyl)phthalazin-1-one
CID 46529535
[5-methyl-2-(2-methylpropyl)-3-oxo-6-phenylpyridazin-4-yl] methanesulfonate
CID 151382215

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium?
The IUPAC name of 4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium (CID 127045979) is 4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium.
What is the SMILES notation for 4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium?
The canonical SMILES for 4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium is CC(C)Cn1nc(-c2ccc(OCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)c2ccccc2c1=O.
What is the InChIKey of 4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium?
The InChIKey is VDOGRODDBMYDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2O2P/c1-31(2)30-42-40(43)38-23-13-12-22-37(38)39(41-42)32-24-26-33(27-25-32)44-28-14-15-29-45(34-16-6-3-7-17-34,35-18-8-4-9-19-35)36-20-10-5-11-21-36/h3-13,16-27,31H,14-15,28-30H2,1-2H3/q+1.
What are the key properties of 4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium?
4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium has a molecular weight of 611.75 g/mol, XLogP of 7.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-methylpropyl)-4-oxophthalazin-1-yl]phenoxy]butyl-triphenylphosphanium is sourced from PubChem (CID 127045979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).