[2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane

C25H34NO2P — CID 59101175

IUPAC[2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane
SMILESCC1=N[C@H](C(CC(C)C)(CC(C)C)OP(c2ccccc2)c2ccccc2)CO1
InChIInChI=1S/C25H34NO2P/c1-19(2)16-25(17-20(3)4,24-18-27-21(5)26-24)28-29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,19-20,24H,16-18H2,1-5H3/t24-/m0/s1
InChIKeyILKBXDBEEFWJAG-DEOSSOPVSA-N
MW411.53 g/mol
LogP5.70
Rot. Bonds9

About [2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane

[2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane (PubChem CID 59101175) has the molecular formula C25H34NO2P and a molecular weight of 411.53 g/mol. Its IUPAC name is [2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane.

Molecular Properties

Compound Name[2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane
PubChem CID59101175
Molecular FormulaC25H34NO2P
Molecular Weight411.53 g/mol
Exact Mass411.23
IUPAC Name[2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane
SMILESCC1=N[C@H](C(CC(C)C)(CC(C)C)OP(c2ccccc2)c2ccccc2)CO1
InChIInChI=1S/C25H34NO2P/c1-19(2)16-25(17-20(3)4,24-18-27-21(5)26-24)28-29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,19-20,24H,16-18H2,1-5H3/t24-/m0/s1
InChIKeyILKBXDBEEFWJAG-DEOSSOPVSA-N
XLogP5.70
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane
CID 59101158
[2,4-dimethyl-3-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]pentan-3-yl]oxy-diphenylphosphane
CID 59101166
4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yloxy-diphenylphosphane
CID 59101178
tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite
CID 143349373
[2-[(4S)-4-butan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]-diphenylphosphane
CID 149052381
CID 11378421
CID 11378421
bis(2-methylphenyl)-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]phosphane
CID 12149617
4-(2-Methyl-4,5-dihydro-1,3-oxazol-4-yl)heptan-4-yloxy-diphenylphosphane
CID 20596628
[2-(2-Methyl-4,5-dihydro-1,3-oxazol-4-yl)-1,3-diphenylpropan-2-yl]oxy-diphenylphosphane
CID 20596632
[2,6-Dimethyl-4-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)heptan-4-yl]oxy-diphenylphosphane
CID 20596637
[2,4-Dimethyl-3-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)pentan-3-yl]oxy-diphenylphosphane
CID 20596638
[(1R)-2-[(4R)-4-(2-methylpropyl)-4,5-dihydro-1,3-oxazol-2-yl]cyclopentyl]-diphenylphosphane
CID 59736142

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane?
The IUPAC name of [2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane (CID 59101175) is [2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane.
What is the SMILES notation for [2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane?
The canonical SMILES for [2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane is CC1=N[C@H](C(CC(C)C)(CC(C)C)OP(c2ccccc2)c2ccccc2)CO1.
What is the InChIKey of [2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane?
The InChIKey is ILKBXDBEEFWJAG-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H34NO2P/c1-19(2)16-25(17-20(3)4,24-18-27-21(5)26-24)28-29(22-12-8-6-9-13-22)23-14-10-7-11-15-23/h6-15,19-20,24H,16-18H2,1-5H3/t24-/m0/s1.
What are the key properties of [2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane?
[2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane has a molecular weight of 411.53 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]heptan-4-yl]oxy-diphenylphosphane is sourced from PubChem (CID 59101175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).