2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C20H16F3N3O5 — CID 50913484

IUPAC2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2
InChIInChI=1S/C20H16F3N3O5/c21-20(22,23)31-16-7-3-14(4-8-16)13-1-5-15(6-2-13)29-12-17-9-10-25-11-18(26(27)28)24-19(25)30-17/h1-8,11,17H,9-10,12H2
InChIKeyYRZTVAYXNMPEHK-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.59
Rot. Bonds6

About 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 50913484) has the molecular formula C20H16F3N3O5 and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID50913484
Molecular FormulaC20H16F3N3O5
Molecular Weight435.36 g/mol
Exact Mass435.10
IUPAC Name2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESO=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2
InChIInChI=1S/C20H16F3N3O5/c21-20(22,23)31-16-7-3-14(4-8-16)13-1-5-15(6-2-13)29-12-17-9-10-25-11-18(26(27)28)24-19(25)30-17/h1-8,11,17H,9-10,12H2
InChIKeyYRZTVAYXNMPEHK-UHFFFAOYSA-N
XLogP4.59
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.59
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 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 50913484) is 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)CC2.
What is the InChIKey of 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is YRZTVAYXNMPEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O5/c21-20(22,23)31-16-7-3-14(4-8-16)13-1-5-15(6-2-13)29-12-17-9-10-25-11-18(26(27)28)24-19(25)30-17/h1-8,11,17H,9-10,12H2.
What are the key properties of 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 435.36 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-7-[[4-[4-(trifluoromethoxy)phenyl]phenoxy]methyl]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 50913484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).