2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole

C22H18BrNO — CID 91673766

IUPAC2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole
SMILESCCc1cc(Br)c2oc(C(c3ccccc3)c3ccccc3)nc2c1
InChIInChI=1S/C22H18BrNO/c1-2-15-13-18(23)21-19(14-15)24-22(25-21)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,20H,2H2,1H3
InChIKeyIQUBAOVSAHJKHK-UHFFFAOYSA-N
MW392.30 g/mol
LogP6.33
Rot. Bonds4

About 2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole

2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole (PubChem CID 91673766) has the molecular formula C22H18BrNO and a molecular weight of 392.30 g/mol. Its IUPAC name is 2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole
PubChem CID91673766
Molecular FormulaC22H18BrNO
Molecular Weight392.30 g/mol
Exact Mass391.06
IUPAC Name2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole
SMILESCCc1cc(Br)c2oc(C(c3ccccc3)c3ccccc3)nc2c1
InChIInChI=1S/C22H18BrNO/c1-2-15-13-18(23)21-19(14-15)24-22(25-21)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,20H,2H2,1H3
InChIKeyIQUBAOVSAHJKHK-UHFFFAOYSA-N
XLogP6.33
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole?
The IUPAC name of 2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole (CID 91673766) is 2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole.
What is the SMILES notation for 2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole?
The canonical SMILES for 2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole is CCc1cc(Br)c2oc(C(c3ccccc3)c3ccccc3)nc2c1.
What is the InChIKey of 2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole?
The InChIKey is IQUBAOVSAHJKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO/c1-2-15-13-18(23)21-19(14-15)24-22(25-21)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,20H,2H2,1H3.
What are the key properties of 2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole?
2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole has a molecular weight of 392.30 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-7-bromo-5-ethyl-1,3-benzoxazole is sourced from PubChem (CID 91673766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).