[4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate

C27H36BrFNO5P — CID 46204804

IUPAC[4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
SMILESCC1=NC(CCc2ccc(-c3ccc(Br)cc3F)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C27H36BrFNO5P/c1-19-30-27(17-32-19,18-33-36(31,34-25(2,3)4)35-26(5,6)7)15-14-20-8-10-21(11-9-20)23-13-12-22(28)16-24(23)29/h8-13,16H,14-15,17-18H2,1-7H3
InChIKeyRONTUNOEPKXNNX-UHFFFAOYSA-N
MW584.46 g/mol
LogP8.13
Rot. Bonds9

About [4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate

[4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate (PubChem CID 46204804) has the molecular formula C27H36BrFNO5P and a molecular weight of 584.46 g/mol. Its IUPAC name is [4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate.

Molecular Properties

Compound Name[4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
PubChem CID46204804
Molecular FormulaC27H36BrFNO5P
Molecular Weight584.46 g/mol
Exact Mass583.15
IUPAC Name[4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
SMILESCC1=NC(CCc2ccc(-c3ccc(Br)cc3F)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C27H36BrFNO5P/c1-19-30-27(17-32-19,18-33-36(31,34-25(2,3)4)35-26(5,6)7)15-14-20-8-10-21(11-9-20)23-13-12-22(28)16-24(23)29/h8-13,16H,14-15,17-18H2,1-7H3
InChIKeyRONTUNOEPKXNNX-UHFFFAOYSA-N
XLogP8.13
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.46
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
The IUPAC name of [4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate (CID 46204804) is [4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate.
What is the SMILES notation for [4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
The canonical SMILES for [4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate is CC1=NC(CCc2ccc(-c3ccc(Br)cc3F)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1.
What is the InChIKey of [4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
The InChIKey is RONTUNOEPKXNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrFNO5P/c1-19-30-27(17-32-19,18-33-36(31,34-25(2,3)4)35-26(5,6)7)15-14-20-8-10-21(11-9-20)23-13-12-22(28)16-24(23)29/h8-13,16H,14-15,17-18H2,1-7H3.
What are the key properties of [4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate?
[4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate has a molecular weight of 584.46 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate is sourced from PubChem (CID 46204804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).