[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane

C31H38NOP — CID 53380990

About [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane

[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane (PubChem CID 53380990) has the molecular formula C31H38NOP and a molecular weight of 471.63 g/mol. Its IUPAC name is [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane.

Molecular Properties

• Compound Name: [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane
• PubChem CID: 53380990
• Molecular Formula: C31H38NOP
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.27
• IUPAC Name: [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane
• SMILES: Cc1cc(C)c(P(c2ccccc2C2=N[C@H](C(C)(C)C)CO2)c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C31H38NOP/c1-19-14-21(3)28(22(4)15-19)34(29-23(5)16-20(2)17-24(29)6)26-13-11-10-12-25(26)30-32-27(18-33-30)31(7,8)9/h10-17,27H,18H2,1-9H3/t27-/m0/s1
• InChIKey: KGVNBTWDMSAYCH-MHZLTWQESA-N
• XLogP: 6.49
• TPSA: 21.59 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane?

The IUPAC name of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane (CID 53380990) is [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane.

What is the SMILES notation for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane?

The canonical SMILES for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane is Cc1cc(C)c(P(c2ccccc2C2=N[C@H](C(C)(C)C)CO2)c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane?

The InChIKey is KGVNBTWDMSAYCH-MHZLTWQESA-N. The full InChI is InChI=1S/C31H38NOP/c1-19-14-21(3)28(22(4)15-19)34(29-23(5)16-20(2)17-24(29)6)26-13-11-10-12-25(26)30-32-27(18-33-30)31(7,8)9/h10-17,27H,18H2,1-9H3/t27-/m0/s1.

What are the key properties of [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane?

[2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane has a molecular weight of 471.63 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)phosphane is sourced from PubChem (CID 53380990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).