4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide

C22H17BrN2O2 — CID 5254350

IUPAC4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)cc4)ccc3o2)cc1C
InChIInChI=1S/C22H17BrN2O2/c1-13-3-4-16(11-14(13)2)22-25-19-12-18(9-10-20(19)27-22)24-21(26)15-5-7-17(23)8-6-15/h3-12H,1-2H3,(H,24,26)
InChIKeyBDLLCIJDUFUZAR-UHFFFAOYSA-N
MW421.29 g/mol
LogP6.13
Rot. Bonds3

About 4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide

4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 5254350) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is 4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID5254350
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)cc4)ccc3o2)cc1C
InChIInChI=1S/C22H17BrN2O2/c1-13-3-4-16(11-14(13)2)22-25-19-12-18(9-10-20(19)27-22)24-21(26)15-5-7-17(23)8-6-15/h3-12H,1-2H3,(H,24,26)
InChIKeyBDLLCIJDUFUZAR-UHFFFAOYSA-N
XLogP6.13
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409
3-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 5120026
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 23959755
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 743077
2-(4-bromophenoxy)-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241506
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide
CID 3389740
2,2,2-trichloro-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 5241503
5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 3389820
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-ethoxybenzamide
CID 3400845
N-[2-(3-bromo-4-methylphenyl)-1,3-benzoxazol-5-yl]-3-methyl-4-nitrobenzamide
CID 1097786
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 5117103

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide (CID 5254350) is 4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide is Cc1ccc(-c2nc3cc(NC(=O)c4ccc(Br)cc4)ccc3o2)cc1C.
What is the InChIKey of 4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is BDLLCIJDUFUZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2/c1-13-3-4-16(11-14(13)2)22-25-19-12-18(9-10-20(19)27-22)24-21(26)15-5-7-17(23)8-6-15/h3-12H,1-2H3,(H,24,26).
What are the key properties of 4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide?
4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 421.29 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 5254350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).