N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

C18H17BrN2O4 — CID 71886872

IUPACN-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCOc1cc(Br)c(NC(=O)C2=NOC(c3ccccc3)C2)cc1OC
InChIInChI=1S/C18H17BrN2O4/c1-23-16-8-12(19)13(9-17(16)24-2)20-18(22)14-10-15(25-21-14)11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3,(H,20,22)
InChIKeyMGZOUWSYWLUVJB-UHFFFAOYSA-N
MW405.25 g/mol
LogP3.92
Rot. Bonds5

About N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide

N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (PubChem CID 71886872) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
PubChem CID71886872
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC NameN-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
SMILESCOc1cc(Br)c(NC(=O)C2=NOC(c3ccccc3)C2)cc1OC
InChIInChI=1S/C18H17BrN2O4/c1-23-16-8-12(19)13(9-17(16)24-2)20-18(22)14-10-15(25-21-14)11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3,(H,20,22)
InChIKeyMGZOUWSYWLUVJB-UHFFFAOYSA-N
XLogP3.92
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide (CID 71886872) is N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is COc1cc(Br)c(NC(=O)C2=NOC(c3ccccc3)C2)cc1OC.
What is the InChIKey of N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
The InChIKey is MGZOUWSYWLUVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-23-16-8-12(19)13(9-17(16)24-2)20-18(22)14-10-15(25-21-14)11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3,(H,20,22).
What are the key properties of N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide?
N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide has a molecular weight of 405.25 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5-dimethoxyphenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 71886872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).