2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole

C21H21N3O5 — CID 50913633

IUPAC2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COCc2ccc(OCc3ccccc3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C21H21N3O5/c1-21(14-23-11-19(24(25)26)22-20(23)29-21)15-27-12-17-7-9-18(10-8-17)28-13-16-5-3-2-4-6-16/h2-11H,12-15H2,1H3
InChIKeyALCHOIHBPGUMHN-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.74
Rot. Bonds8

About 2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole

2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 50913633) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID50913633
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESCC1(COCc2ccc(OCc3ccccc3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C21H21N3O5/c1-21(14-23-11-19(24(25)26)22-20(23)29-21)15-27-12-17-7-9-18(10-8-17)28-13-16-5-3-2-4-6-16/h2-11H,12-15H2,1H3
InChIKeyALCHOIHBPGUMHN-UHFFFAOYSA-N
XLogP3.74
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.74
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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Related Compounds

2-methyl-6-nitro-2-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913481
4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]benzaldehyde
CID 87531145
7-methyl-2-nitro-7-[[4-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 50913930
4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]-1,4-thiazinane 1-oxide
CID 6483576
tributyl-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]stannane
CID 54771050
N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-1-phenylmethanamine
CID 69481667
(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 53469643
(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate
CID 23081519
(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10006788
2-ethyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 173498527
(3,4-dichlorophenyl)methyl 4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 10008004
7-methyl-2-nitro-7-[[3-(trifluoromethoxy)phenyl]methoxymethyl]-5,6-dihydroimidazo[2,1-b][1,3]oxazine
CID 50914227

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of 2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 50913633) is 2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for 2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for 2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole is CC1(COCc2ccc(OCc3ccccc3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is ALCHOIHBPGUMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-21(14-23-11-19(24(25)26)22-20(23)29-21)15-27-12-17-7-9-18(10-8-17)28-13-16-5-3-2-4-6-16/h2-11H,12-15H2,1H3.
What are the key properties of 2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole?
2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 395.42 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 50913633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).