4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole

C27H36BrFNO3P — CID 66736357

IUPAC4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole
SMILESCC1=NC(CCc2ccc(-c3ccc(Br)cc3F)cc2)(COP(=O)(C(C)(C)C)C(C)(C)C)CO1
InChIInChI=1S/C27H36BrFNO3P/c1-19-30-27(17-32-19,18-33-34(31,25(2,3)4)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
InChIKeyALOYBSVPNZSHEF-UHFFFAOYSA-N
MW552.47 g/mol
LogP8.27
Rot. Bonds7

About 4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole

4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole (PubChem CID 66736357) has the molecular formula C27H36BrFNO3P and a molecular weight of 552.47 g/mol. Its IUPAC name is 4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole
PubChem CID66736357
Molecular FormulaC27H36BrFNO3P
Molecular Weight552.47 g/mol
Exact Mass551.16
IUPAC Name4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole
SMILESCC1=NC(CCc2ccc(-c3ccc(Br)cc3F)cc2)(COP(=O)(C(C)(C)C)C(C)(C)C)CO1
InChIInChI=1S/C27H36BrFNO3P/c1-19-30-27(17-32-19,18-33-34(31,25(2,3)4)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
InChIKeyALOYBSVPNZSHEF-UHFFFAOYSA-N
XLogP8.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.47
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole?
The IUPAC name of 4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole (CID 66736357) is 4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole.
What is the SMILES notation for 4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole?
The canonical SMILES for 4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole is CC1=NC(CCc2ccc(-c3ccc(Br)cc3F)cc2)(COP(=O)(C(C)(C)C)C(C)(C)C)CO1.
What is the InChIKey of 4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole?
The InChIKey is ALOYBSVPNZSHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36BrFNO3P/c1-19-30-27(17-32-19,18-33-34(31,25(2,3)4)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]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole?
4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole has a molecular weight of 552.47 g/mol, XLogP of 8.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazole is sourced from PubChem (CID 66736357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).