7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole

C17H15BrClNO — CID 95910570

IUPAC7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1cc(Br)c2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C17H15BrClNO/c1-10(2)12-8-14(18)17-15(9-12)20-16(21-17)7-11-3-5-13(19)6-4-11/h3-6,8-10H,7H2,1-2H3
InChIKeyGEJMDTGRQWINDI-UHFFFAOYSA-N
MW364.67 g/mol
LogP5.96
Rot. Bonds3

About 7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole

7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole (PubChem CID 95910570) has the molecular formula C17H15BrClNO and a molecular weight of 364.67 g/mol. Its IUPAC name is 7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole
PubChem CID95910570
Molecular FormulaC17H15BrClNO
Molecular Weight364.67 g/mol
Exact Mass363.00
IUPAC Name7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1cc(Br)c2oc(Cc3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C17H15BrClNO/c1-10(2)12-8-14(18)17-15(9-12)20-16(21-17)7-11-3-5-13(19)6-4-11/h3-6,8-10H,7H2,1-2H3
InChIKeyGEJMDTGRQWINDI-UHFFFAOYSA-N
XLogP5.96
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.67
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole (CID 95910570) is 7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole is CC(C)c1cc(Br)c2oc(Cc3ccc(Cl)cc3)nc2c1.
What is the InChIKey of 7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole?
The InChIKey is GEJMDTGRQWINDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO/c1-10(2)12-8-14(18)17-15(9-12)20-16(21-17)7-11-3-5-13(19)6-4-11/h3-6,8-10H,7H2,1-2H3.
What are the key properties of 7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole?
7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole has a molecular weight of 364.67 g/mol, XLogP of 5.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(4-chlorophenyl)methyl]-5-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 95910570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).