6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole

C19H14F3N3O5 — CID 50913042

IUPAC6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole
SMILESO=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2
InChIInChI=1S/C19H14F3N3O5/c20-19(21,22)30-15-7-3-13(4-8-15)12-1-5-14(6-2-12)28-11-16-9-24-10-17(25(26)27)23-18(24)29-16/h1-8,10,16H,9,11H2
InChIKeyPRVWQOCOTCCZQI-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.20
Rot. Bonds6

About 6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole

6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole (PubChem CID 50913042) has the molecular formula C19H14F3N3O5 and a molecular weight of 421.33 g/mol. Its IUPAC name is 6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole
PubChem CID50913042
Molecular FormulaC19H14F3N3O5
Molecular Weight421.33 g/mol
Exact Mass421.09
IUPAC Name6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole
SMILESO=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2
InChIInChI=1S/C19H14F3N3O5/c20-19(21,22)30-15-7-3-13(4-8-15)12-1-5-14(6-2-12)28-11-16-9-24-10-17(25(26)27)23-18(24)29-16/h1-8,10,16H,9,11H2
InChIKeyPRVWQOCOTCCZQI-UHFFFAOYSA-N
XLogP4.20
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The IUPAC name of 6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole (CID 50913042) is 6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole is O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2.
What is the InChIKey of 6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
The InChIKey is PRVWQOCOTCCZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O5/c20-19(21,22)30-15-7-3-13(4-8-15)12-1-5-14(6-2-12)28-11-16-9-24-10-17(25(26)27)23-18(24)29-16/h1-8,10,16H,9,11H2.
What are the key properties of 6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole?
6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole has a molecular weight of 421.33 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 50913042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).