[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate

C18H27BrNO5P — CID 91424418

IUPAC[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate
SMILESCC(C)(C)OP(=O)(OCC1C=C(c2ccc(Br)cc2)NO1)OC(C)(C)C
InChIInChI=1S/C18H27BrNO5P/c1-17(2,3)24-26(21,25-18(4,5)6)22-12-15-11-16(20-23-15)13-7-9-14(19)10-8-13/h7-11,15,20H,12H2,1-6H3
InChIKeyUIAPWFJXKPNBNY-UHFFFAOYSA-N
MW448.29 g/mol
LogP5.45
Rot. Bonds6

About [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate

[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate (PubChem CID 91424418) has the molecular formula C18H27BrNO5P and a molecular weight of 448.29 g/mol. Its IUPAC name is [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate.

Molecular Properties

Compound Name[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate
PubChem CID91424418
Molecular FormulaC18H27BrNO5P
Molecular Weight448.29 g/mol
Exact Mass447.08
IUPAC Name[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate
SMILESCC(C)(C)OP(=O)(OCC1C=C(c2ccc(Br)cc2)NO1)OC(C)(C)C
InChIInChI=1S/C18H27BrNO5P/c1-17(2,3)24-26(21,25-18(4,5)6)22-12-15-11-16(20-23-15)13-7-9-14(19)10-8-13/h7-11,15,20H,12H2,1-6H3
InChIKeyUIAPWFJXKPNBNY-UHFFFAOYSA-N
XLogP5.45
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.29
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-Bromo-3-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 91278612
[3-(4-Bromo-2-fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 91286505
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 56982022
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 57159829
[(5R)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 57282287
[3-(4-Bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 90897162
[(5S)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 91282075
[(5R)-3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 91511790
[3-(4-bromophenyl)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2H-1,2-oxazol-5-yl]methoxy-tert-butyl-dimethylsilane
CID 91552271

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate?
The IUPAC name of [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate (CID 91424418) is [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate.
What is the SMILES notation for [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate?
The canonical SMILES for [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate is CC(C)(C)OP(=O)(OCC1C=C(c2ccc(Br)cc2)NO1)OC(C)(C)C.
What is the InChIKey of [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate?
The InChIKey is UIAPWFJXKPNBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrNO5P/c1-17(2,3)24-26(21,25-18(4,5)6)22-12-15-11-16(20-23-15)13-7-9-14(19)10-8-13/h7-11,15,20H,12H2,1-6H3.
What are the key properties of [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate?
[3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate has a molecular weight of 448.29 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl ditert-butyl phosphate is sourced from PubChem (CID 91424418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).