2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate

C27H45BrN2O8P- — CID 19986072

IUPAC2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCc1cc(OCC(COP(=O)([O-])OCCBr)Oc2ccon2)no1
InChIInChI=1S/C27H46BrN2O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-21-27(30-38-24)33-22-25(37-26-17-19-34-29-26)23-36-39(31,32)35-20-18-28/h17,19,21,25H,2-16,18,20,22-23H2,1H3,(H,31,32)/p-1
InChIKeyOKTPFFRQJRANBJ-UHFFFAOYSA-M
MW636.54 g/mol
LogP7.41
Rot. Bonds26

About 2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate

2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate (PubChem CID 19986072) has the molecular formula C27H45BrN2O8P- and a molecular weight of 636.54 g/mol. Its IUPAC name is 2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate.

Molecular Properties

Compound Name2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate
PubChem CID19986072
Molecular FormulaC27H45BrN2O8P-
Molecular Weight636.54 g/mol
Exact Mass635.21
IUPAC Name2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate
SMILESCCCCCCCCCCCCCCCCc1cc(OCC(COP(=O)([O-])OCCBr)Oc2ccon2)no1
InChIInChI=1S/C27H46BrN2O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-21-27(30-38-24)33-22-25(37-26-17-19-34-29-26)23-36-39(31,32)35-20-18-28/h17,19,21,25H,2-16,18,20,22-23H2,1H3,(H,31,32)/p-1
InChIKeyOKTPFFRQJRANBJ-UHFFFAOYSA-M
XLogP7.41
TPSA129.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate?
The IUPAC name of 2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate (CID 19986072) is 2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate.
What is the SMILES notation for 2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate?
The canonical SMILES for 2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate is CCCCCCCCCCCCCCCCc1cc(OCC(COP(=O)([O-])OCCBr)Oc2ccon2)no1.
What is the InChIKey of 2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate?
The InChIKey is OKTPFFRQJRANBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H46BrN2O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-21-27(30-38-24)33-22-25(37-26-17-19-34-29-26)23-36-39(31,32)35-20-18-28/h17,19,21,25H,2-16,18,20,22-23H2,1H3,(H,31,32)/p-1.
What are the key properties of 2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate?
2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate has a molecular weight of 636.54 g/mol, XLogP of 7.41, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl [3-[(5-hexadecyl-1,2-oxazol-3-yl)oxy]-2-(1,2-oxazol-3-yloxy)propyl] phosphate is sourced from PubChem (CID 19986072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).