7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole

C16H13BrClNO2 — CID 28690953

IUPAC7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3cc(C)c(C)c(Br)c3o2)cc1Cl
InChIInChI=1S/C16H13BrClNO2/c1-8-6-12-15(14(17)9(8)2)21-16(19-12)10-4-5-13(20-3)11(18)7-10/h4-7H,1-3H3
InChIKeyXYZGZPSXLYKTEX-UHFFFAOYSA-N
MW366.64 g/mol
LogP5.54
Rot. Bonds2

About 7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole

7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole (PubChem CID 28690953) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole.

Molecular Properties

Compound Name7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
PubChem CID28690953
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3cc(C)c(C)c(Br)c3o2)cc1Cl
InChIInChI=1S/C16H13BrClNO2/c1-8-6-12-15(14(17)9(8)2)21-16(19-12)10-4-5-13(20-3)11(18)7-10/h4-7H,1-3H3
InChIKeyXYZGZPSXLYKTEX-UHFFFAOYSA-N
XLogP5.54
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.64
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-2-(4-bromophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690923
5-bromo-2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazole
CID 169336974
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867
3-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)aniline
CID 28690975
[5-(7-bromo-5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiourea
CID 28691048
2,5-bis(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazole
CID 95909464
4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine
CID 91673542
7-bromo-2-(3-chloro-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 51983755
7-bromo-2-(3,4-dichlorophenyl)-5-methyl-1,3-benzoxazole
CID 51983759
2-(3,4-dimethoxyphenyl)-7-methyl-1,3-benzoxazol-5-amine
CID 56772452
2-(3,5-dichloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 91674243
7-bromo-2-(2-fluorophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690900

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole?
The IUPAC name of 7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole (CID 28690953) is 7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole.
What is the SMILES notation for 7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole?
The canonical SMILES for 7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole is COc1ccc(-c2nc3cc(C)c(C)c(Br)c3o2)cc1Cl.
What is the InChIKey of 7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole?
The InChIKey is XYZGZPSXLYKTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c1-8-6-12-15(14(17)9(8)2)21-16(19-12)10-4-5-13(20-3)11(18)7-10/h4-7H,1-3H3.
What are the key properties of 7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole?
7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole has a molecular weight of 366.64 g/mol, XLogP of 5.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 28690953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).