2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

C20H16F3N3O4 — CID 50913045

IUPAC2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C20H16F3N3O4/c1-19(11-25-10-17(26(27)28)24-18(25)30-19)12-29-16-8-4-14(5-9-16)13-2-6-15(7-3-13)20(21,22)23/h2-10H,11-12H2,1H3
InChIKeyYLVQZTKLHNULPT-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.71
Rot. Bonds5

About 2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 50913045) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is 2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID50913045
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C20H16F3N3O4/c1-19(11-25-10-17(26(27)28)24-18(25)30-19)12-29-16-8-4-14(5-9-16)13-2-6-15(7-3-13)20(21,22)23/h2-10H,11-12H2,1H3
InChIKeyYLVQZTKLHNULPT-UHFFFAOYSA-N
XLogP4.71
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 50913045) is 2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is CC1(COc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is YLVQZTKLHNULPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-19(11-25-10-17(26(27)28)24-18(25)30-19)12-29-16-8-4-14(5-9-16)13-2-6-15(7-3-13)20(21,22)23/h2-10H,11-12H2,1H3.
What are the key properties of 2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 419.36 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-2-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 50913045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).