[2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

C31H30NOP — CID 58626955

IUPAC[2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
SMILESCC(C)(C)[C@@H]1N=C(c2ccccc2P(c2ccccc2)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C31H30NOP/c1-31(2,3)29-28(23-15-7-4-8-16-23)33-30(32-29)26-21-13-14-22-27(26)34(24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-22,28-29H,1-3H3/t28-,29+/m0/s1
InChIKeyQROWEAXXUPKJFE-URLMMPGGSA-N
MW463.56 g/mol
LogP6.38
Rot. Bonds5

About [2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

[2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane (PubChem CID 58626955) has the molecular formula C31H30NOP and a molecular weight of 463.56 g/mol. Its IUPAC name is [2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
PubChem CID58626955
Molecular FormulaC31H30NOP
Molecular Weight463.56 g/mol
Exact Mass463.21
IUPAC Name[2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
SMILESCC(C)(C)[C@@H]1N=C(c2ccccc2P(c2ccccc2)c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C31H30NOP/c1-31(2,3)29-28(23-15-7-4-8-16-23)33-30(32-29)26-21-13-14-22-27(26)34(24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-22,28-29H,1-3H3/t28-,29+/m0/s1
InChIKeyQROWEAXXUPKJFE-URLMMPGGSA-N
XLogP6.38
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The IUPAC name of [2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane (CID 58626955) is [2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane is CC(C)(C)[C@@H]1N=C(c2ccccc2P(c2ccccc2)c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of [2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The InChIKey is QROWEAXXUPKJFE-URLMMPGGSA-N. The full InChI is InChI=1S/C31H30NOP/c1-31(2,3)29-28(23-15-7-4-8-16-23)33-30(32-29)26-21-13-14-22-27(26)34(24-17-9-5-10-18-24)25-19-11-6-12-20-25/h4-22,28-29H,1-3H3/t28-,29+/m0/s1.
What are the key properties of [2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
[2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane has a molecular weight of 463.56 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S,5S)-4-tert-butyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 58626955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).