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

C23H21BrNOP — CID 102479328

IUPAC[4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane
SMILESCC1(C)COC(c2cc(Br)ccc2P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C23H21BrNOP/c1-23(2)16-26-22(25-23)20-15-17(24)13-14-21(20)27(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3
InChIKeyNTZNZQKSTQOLAS-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.76
Rot. Bonds4

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

[4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane (PubChem CID 102479328) has the molecular formula C23H21BrNOP and a molecular weight of 438.31 g/mol. Its IUPAC name is [4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane
PubChem CID102479328
Molecular FormulaC23H21BrNOP
Molecular Weight438.31 g/mol
Exact Mass437.05
IUPAC Name[4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane
SMILESCC1(C)COC(c2cc(Br)ccc2P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C23H21BrNOP/c1-23(2)16-26-22(25-23)20-15-17(24)13-14-21(20)27(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3
InChIKeyNTZNZQKSTQOLAS-UHFFFAOYSA-N
XLogP4.76
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.76
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

2-(2-Bromophenyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 289296
(4R)-2-(2-(Diphenylphosphanyl)phenyl)-4-(propan-2-yl)-4,5-dihydro-1,3-oxazole
CID 2734144
(S)-t-BuPHOX
CID 9937955
2-(3-Bromophenyl)-4,5-dihydro-1,3-oxazole
CID 11160469
2-(4-Bromophenyl)-4,4-dimethyl-4,5-dihydrooxazole
CID 403395
(4S)-2-(2-(Diphenylphosphino)phenyl)-4-isopropyl-1,3-oxazoline
CID 9807779
2-[12-Bromotricyclo[8.2.2.2~4,7~]hexadeca-1(12),4,6,10,13,15-hexaen-5-yl]-4,4-dimethyl-4,5-dihydro-1,3-oxazole
CID 1045412
diphenyl-[2-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethyl]phosphane
CID 9841764
(S)-2-[2-[Bis(2-tolyl)phosphino]phenyl]-4-tert-butyl-2-oxazoline
CID 10975373
2-(3-Bromophenyl)-4,5-dihydro-4,4-dimethyloxazole
CID 12853043
2-(2,5-dibromophenyl)-4,4-dimethyl-5H-1,3-oxazole
CID 320067
(4R)-4-(1,1-Dimethylethyl)-2-(2-(diphenylphosphino)phenyl)-4,5-dihydrooxazole
CID 2733121

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane?
The IUPAC name of [4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane (CID 102479328) is [4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane.
What is the SMILES notation for [4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane?
The canonical SMILES for [4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane is CC1(C)COC(c2cc(Br)ccc2P(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of [4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane?
The InChIKey is NTZNZQKSTQOLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrNOP/c1-23(2)16-26-22(25-23)20-15-17(24)13-14-21(20)27(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-15H,16H2,1-2H3.
What are the key properties of [4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane?
[4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane has a molecular weight of 438.31 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-diphenylphosphane is sourced from PubChem (CID 102479328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).