4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane

C27H29N2O2P — CID 87399789

IUPAC4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane
SMILESC1=NCCO1.CC(C)[C@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C24H24NOP.C3H5NO/c1-18(2)22-17-26-24(25-22)21-15-9-10-16-23(21)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-2-5-3-4-1/h3-16,18,22H,17H2,1-2H3;3H,1-2H2/t22-;/m1./s1
InChIKeyAMHXVRNCYZHQDS-VZYDHVRKSA-N
MW444.52 g/mol
LogP4.29
Rot. Bonds5

About 4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane

4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane (PubChem CID 87399789) has the molecular formula C27H29N2O2P and a molecular weight of 444.52 g/mol. Its IUPAC name is 4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane.

Molecular Properties

Compound Name4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane
PubChem CID87399789
Molecular FormulaC27H29N2O2P
Molecular Weight444.52 g/mol
Exact Mass444.20
IUPAC Name4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane
SMILESC1=NCCO1.CC(C)[C@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C24H24NOP.C3H5NO/c1-18(2)22-17-26-24(25-22)21-15-9-10-16-23(21)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-2-5-3-4-1/h3-16,18,22H,17H2,1-2H3;3H,1-2H2/t22-;/m1./s1
InChIKeyAMHXVRNCYZHQDS-VZYDHVRKSA-N
XLogP4.29
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis((r)-4-isopropyl-4,5-dihydrooxazol-2-yl)benzene
CID 24761720
(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-(Diphenylphosphanyl)phenyl)-5,5-dimethyl-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
CID 71310816
(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
1,3-Bis((S)-4-isopropyl-4,5-dihydrooxazol-2-yl)benzene
CID 11317842
4-Isopropyl-2-phenyl-4,5-dihydrooxazole
CID 21626139

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane?
The IUPAC name of 4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane (CID 87399789) is 4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane.
What is the SMILES notation for 4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane?
The canonical SMILES for 4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane is C1=NCCO1.CC(C)[C@H]1COC(c2ccccc2P(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of 4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane?
The InChIKey is AMHXVRNCYZHQDS-VZYDHVRKSA-N. The full InChI is InChI=1S/C24H24NOP.C3H5NO/c1-18(2)22-17-26-24(25-22)21-15-9-10-16-23(21)27(19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-2-5-3-4-1/h3-16,18,22H,17H2,1-2H3;3H,1-2H2/t22-;/m1./s1.
What are the key properties of 4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane?
4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane has a molecular weight of 444.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1,3-oxazole;diphenyl-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]phosphane is sourced from PubChem (CID 87399789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).