4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole

C21H13Br2NO — CID 71740991

IUPAC4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole
SMILESBrc1ccc(-c2nc(-c3ccccc3)oc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H13Br2NO/c22-17-10-6-14(7-11-17)19-20(15-8-12-18(23)13-9-15)25-21(24-19)16-4-2-1-3-5-16/h1-13H
InChIKeyTWIPKFCKAFMFCV-UHFFFAOYSA-N
MW455.15 g/mol
LogP7.20
Rot. Bonds3

About 4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole

4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole (PubChem CID 71740991) has the molecular formula C21H13Br2NO and a molecular weight of 455.15 g/mol. Its IUPAC name is 4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole
PubChem CID71740991
Molecular FormulaC21H13Br2NO
Molecular Weight455.15 g/mol
Exact Mass452.94
IUPAC Name4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole
SMILESBrc1ccc(-c2nc(-c3ccccc3)oc2-c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H13Br2NO/c22-17-10-6-14(7-11-17)19-20(15-8-12-18(23)13-9-15)25-21(24-19)16-4-2-1-3-5-16/h1-13H
InChIKeyTWIPKFCKAFMFCV-UHFFFAOYSA-N
XLogP7.20
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.15
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole?
The IUPAC name of 4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole (CID 71740991) is 4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole?
The canonical SMILES for 4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole is Brc1ccc(-c2nc(-c3ccccc3)oc2-c2ccc(Br)cc2)cc1.
What is the InChIKey of 4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole?
The InChIKey is TWIPKFCKAFMFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2NO/c22-17-10-6-14(7-11-17)19-20(15-8-12-18(23)13-9-15)25-21(24-19)16-4-2-1-3-5-16/h1-13H.
What are the key properties of 4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole?
4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole has a molecular weight of 455.15 g/mol, XLogP of 7.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-bromophenyl)-2-phenyl-1,3-oxazole is sourced from PubChem (CID 71740991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).