2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole

C17H16BrNO — CID 91674215

IUPAC2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole
SMILESCc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1Br
InChIInChI=1S/C17H16BrNO/c1-10(2)12-5-7-16-15(9-12)19-17(20-16)13-4-6-14(18)11(3)8-13/h4-10H,1-3H3
InChIKeyFPTHITSMFRPGEX-UHFFFAOYSA-N
MW330.23 g/mol
LogP5.69
Rot. Bonds2

About 2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole

2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole (PubChem CID 91674215) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole
PubChem CID91674215
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole
SMILESCc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1Br
InChIInChI=1S/C17H16BrNO/c1-10(2)12-5-7-16-15(9-12)19-17(20-16)13-4-6-14(18)11(3)8-13/h4-10H,1-3H3
InChIKeyFPTHITSMFRPGEX-UHFFFAOYSA-N
XLogP5.69
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.23
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-benzoxazole
CID 17273976
N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-4-propan-2-ylbenzamide
CID 23908779
2-methyl-N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23850230
2-(4-bromo-2-fluorophenyl)-5-propan-2-yl-1,3-benzoxazole
CID 95910359
5-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]-2-methylaniline
CID 40526857
2-methyl-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5229080
2,5-dichloro-N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 23766476
5-(3,4-dimethylphenyl)-N-[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 4271036
4-amino-2-methyl-6-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol
CID 135511528
N-[2-methyl-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17274900
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
2-(3,5-dibromo-4-methylphenyl)-5-methyl-1,3-benzoxazole
CID 50880177

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole (CID 91674215) is 2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole is Cc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole?
The InChIKey is FPTHITSMFRPGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c1-10(2)12-5-7-16-15(9-12)19-17(20-16)13-4-6-14(18)11(3)8-13/h4-10H,1-3H3.
What are the key properties of 2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole?
2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole has a molecular weight of 330.23 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-5-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 91674215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).