3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole

C21H19BrCl3NO — CID 147122990

IUPAC3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole
SMILESC=C(C)CCc1ccc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)cc1Br
InChIInChI=1S/C21H19BrCl3NO/c1-12(2)4-5-13-6-7-14(8-16(13)22)19-11-21(3,27-26-19)15-9-17(23)20(25)18(24)10-15/h6-10H,1,4-5,11H2,2-3H3
InChIKeyBOSXEQRXHPHIRW-UHFFFAOYSA-N
MW487.65 g/mol
LogP7.96
Rot. Bonds5

About 3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole

3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole (PubChem CID 147122990) has the molecular formula C21H19BrCl3NO and a molecular weight of 487.65 g/mol. Its IUPAC name is 3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole
PubChem CID147122990
Molecular FormulaC21H19BrCl3NO
Molecular Weight487.65 g/mol
Exact Mass484.97
IUPAC Name3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole
SMILESC=C(C)CCc1ccc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)cc1Br
InChIInChI=1S/C21H19BrCl3NO/c1-12(2)4-5-13-6-7-14(8-16(13)22)19-11-21(3,27-26-19)15-9-17(23)20(25)18(24)10-15/h6-10H,1,4-5,11H2,2-3H3
InChIKeyBOSXEQRXHPHIRW-UHFFFAOYSA-N
XLogP7.96
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-3-[2-bromo-4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-3-ol
CID 58079807
1-[3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidin-1-yl]ethanone
CID 58079803
N-ethyl-N'-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanediamide
CID 58468252
1-[2-bromo-4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]phenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 59407444
1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(3-methylthietan-3-yl)ethanone
CID 147542460
[4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]methanamine
CID 59407423
ethyl 3-[[2-fluoro-5-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]methylamino]-3-oxopropanoate
CID 58468246
1-[4-[5-(4-bromo-3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-(thietan-3-yl)ethanone
CID 158772674
4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]-N-(oxolan-2-yl)benzamide
CID 58182802
N-ethyl-3-fluoro-3-[4-[5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazol-3-yl]phenyl]azetidine-1-carboxamide
CID 58079754
3-[4-(bromomethyl)-3-nitrophenyl]-5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazole
CID 59407447
[2-bromo-5-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methanamine
CID 58468240

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
The IUPAC name of 3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole (CID 147122990) is 3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole.
What is the SMILES notation for 3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
The canonical SMILES for 3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole is C=C(C)CCc1ccc(C2=NOC(C)(c3cc(Cl)c(Cl)c(Cl)c3)C2)cc1Br.
What is the InChIKey of 3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
The InChIKey is BOSXEQRXHPHIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl3NO/c1-12(2)4-5-13-6-7-14(8-16(13)22)19-11-21(3,27-26-19)15-9-17(23)20(25)18(24)10-15/h6-10H,1,4-5,11H2,2-3H3.
What are the key properties of 3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole?
3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole has a molecular weight of 487.65 g/mol, XLogP of 7.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-4-(3-methylbut-3-enyl)phenyl]-5-methyl-5-(3,4,5-trichlorophenyl)-4H-1,2-oxazole is sourced from PubChem (CID 147122990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).