2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole

C20H14BrNO2 — CID 121392545

IUPAC2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole
SMILESBrc1ccc(-c2nc3ccccc3o2)c(OCc2ccccc2)c1
InChIInChI=1S/C20H14BrNO2/c21-15-10-11-16(20-22-17-8-4-5-9-18(17)24-20)19(12-15)23-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyCACYSNQSRIUVEU-UHFFFAOYSA-N
MW380.24 g/mol
LogP5.84
Rot. Bonds4

About 2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole

2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole (PubChem CID 121392545) has the molecular formula C20H14BrNO2 and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole
PubChem CID121392545
Molecular FormulaC20H14BrNO2
Molecular Weight380.24 g/mol
Exact Mass379.02
IUPAC Name2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole
SMILESBrc1ccc(-c2nc3ccccc3o2)c(OCc2ccccc2)c1
InChIInChI=1S/C20H14BrNO2/c21-15-10-11-16(20-22-17-8-4-5-9-18(17)24-20)19(12-15)23-13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyCACYSNQSRIUVEU-UHFFFAOYSA-N
XLogP5.84
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.24
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole?
The IUPAC name of 2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole (CID 121392545) is 2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole is Brc1ccc(-c2nc3ccccc3o2)c(OCc2ccccc2)c1.
What is the InChIKey of 2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole?
The InChIKey is CACYSNQSRIUVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO2/c21-15-10-11-16(20-22-17-8-4-5-9-18(17)24-20)19(12-15)23-13-14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole?
2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole has a molecular weight of 380.24 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-phenylmethoxyphenyl)-1,3-benzoxazole is sourced from PubChem (CID 121392545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).