[2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

C26H28NOP — CID 71310816

IUPAC[2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
SMILESCC(C)[C@@H]1N=C(c2ccccc2P(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C26H28NOP/c1-19(2)24-26(3,4)28-25(27-24)22-17-11-12-18-23(22)29(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-19,24H,1-4H3/t24-/m0/s1
InChIKeyJGUZEKBWCGNHHN-DEOSSOPVSA-N
MW401.49 g/mol
LogP5.02
Rot. Bonds5

About [2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane

[2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane (PubChem CID 71310816) has the molecular formula C26H28NOP and a molecular weight of 401.49 g/mol. Its IUPAC name is [2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
PubChem CID71310816
Molecular FormulaC26H28NOP
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name[2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane
SMILESCC(C)[C@@H]1N=C(c2ccccc2P(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C26H28NOP/c1-19(2)24-26(3,4)28-25(27-24)22-17-11-12-18-23(22)29(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-19,24H,1-4H3/t24-/m0/s1
InChIKeyJGUZEKBWCGNHHN-DEOSSOPVSA-N
XLogP5.02
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2-(2-(Diphenylphosphanyl)phenyl)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
CID 2734144
(S)-t-BuPHOX
CID 9937955
(4S)-2-(2-(Diphenylphosphino)phenyl)-4-isopropyl-1,3-oxazoline
CID 9807779
(4R)-2-[2-[Bis[4-(trifluoromethyl)phenyl]phosphino]-5-(trifluoromethyl)phenyl]-4-(1,1-dimethylethyl)-4,5-dihydrooxazole
CID 24778094
(S)-2-(2-(bis(4-(Trifluoromethyl)phenyl)phosphino)-5-(trifluoromethyl)phenyl)-4-(tert-butyl)-4,5-dihydrooxazole
CID 44543553
diphenyl-[2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phosphane
CID 9841764
(S)-4-isopropyl-2-phenyloxazoline
CID 10947327
(S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-2-oxazoline
CID 10975373
2,5,5-triphenyl-4H-1,3-oxazole
CID 13191726
4-Isopropyl-2-phenyl-4,5-dihydrooxazole
CID 21626139
[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane
CID 11081765
[2-(4-Tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]-bis(4-fluorophenyl)phosphane
CID 72982768

Frequently Asked Questions

What is the IUPAC name of [2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The IUPAC name of [2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane (CID 71310816) is [2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane is CC(C)[C@@H]1N=C(c2ccccc2P(c2ccccc2)c2ccccc2)OC1(C)C.
What is the InChIKey of [2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
The InChIKey is JGUZEKBWCGNHHN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28NOP/c1-19(2)24-26(3,4)28-25(27-24)22-17-11-12-18-23(22)29(20-13-7-5-8-14-20)21-15-9-6-10-16-21/h5-19,24H,1-4H3/t24-/m0/s1.
What are the key properties of [2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane?
[2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane has a molecular weight of 401.49 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4S)-5,5-dimethyl-4-propan-2-yl-4H-1,3-oxazol-2-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 71310816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).