N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide

C17H12BrCl3N2O2 — CID 46218126

IUPACN-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCC1ON=C(c2c(Cl)ccc(Cl)c2Cl)C1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H12BrCl3N2O2/c1-8-13(17(24)22-10-4-2-9(18)3-5-10)16(23-25-8)14-11(19)6-7-12(20)15(14)21/h2-8,13H,1H3,(H,22,24)
InChIKeyCQUJUVKUOXLCJL-UHFFFAOYSA-N
MW462.56 g/mol
LogP5.79
Rot. Bonds3

About N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide

N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide (PubChem CID 46218126) has the molecular formula C17H12BrCl3N2O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
PubChem CID46218126
Molecular FormulaC17H12BrCl3N2O2
Molecular Weight462.56 g/mol
Exact Mass459.91
IUPAC NameN-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
SMILESCC1ON=C(c2c(Cl)ccc(Cl)c2Cl)C1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C17H12BrCl3N2O2/c1-8-13(17(24)22-10-4-2-9(18)3-5-10)16(23-25-8)14-11(19)6-7-12(20)15(14)21/h2-8,13H,1H3,(H,22,24)
InChIKeyCQUJUVKUOXLCJL-UHFFFAOYSA-N
XLogP5.79
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide (CID 46218126) is N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide is CC1ON=C(c2c(Cl)ccc(Cl)c2Cl)C1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide?
The InChIKey is CQUJUVKUOXLCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl3N2O2/c1-8-13(17(24)22-10-4-2-9(18)3-5-10)16(23-25-8)14-11(19)6-7-12(20)15(14)21/h2-8,13H,1H3,(H,22,24).
What are the key properties of N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide?
N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-5-methyl-3-(2,3,6-trichlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 46218126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).