5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole

C21H16N2O5 — CID 175684541

IUPAC5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole
SMILESCOc1ccccc1Oc1ccc([N+](=O)[O-])cc1-c1ccc2onc(C)c2c1
InChIInChI=1S/C21H16N2O5/c1-13-16-11-14(7-9-19(16)28-22-13)17-12-15(23(24)25)8-10-18(17)27-21-6-4-3-5-20(21)26-2/h3-12H,1-2H3
InChIKeyKSLGCVMWSSDXSU-UHFFFAOYSA-N
MW376.37 g/mol
LogP5.51
Rot. Bonds5

About 5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole

5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole (PubChem CID 175684541) has the molecular formula C21H16N2O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is 5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole
PubChem CID175684541
Molecular FormulaC21H16N2O5
Molecular Weight376.37 g/mol
Exact Mass376.11
IUPAC Name5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole
SMILESCOc1ccccc1Oc1ccc([N+](=O)[O-])cc1-c1ccc2onc(C)c2c1
InChIInChI=1S/C21H16N2O5/c1-13-16-11-14(7-9-19(16)28-22-13)17-12-15(23(24)25)8-10-18(17)27-21-6-4-3-5-20(21)26-2/h3-12H,1-2H3
InChIKeyKSLGCVMWSSDXSU-UHFFFAOYSA-N
XLogP5.51
TPSA87.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.37
LogP ≤ 55.51
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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Related Compounds

1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene
CID 21120226
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
2-(2-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113890
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
2-(2-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 11550497
3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 2841116
1,3-dimethoxy-2-(2-methyl-5-nitrophenyl)benzene
CID 173253076
6-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-3-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 155669855
4-[4-methoxy-3-(3-nitrophenyl)phenyl]pyridine
CID 15453442
(1R)-1-[2-(2-methoxy-5-nitrophenoxy)phenyl]ethanol
CID 78938858
3-(2-methoxy-5-nitrophenyl)-2-phenylbenzo[g]quinoxaline
CID 23988493
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole?
The IUPAC name of 5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole (CID 175684541) is 5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole.
What is the SMILES notation for 5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole?
The canonical SMILES for 5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole is COc1ccccc1Oc1ccc([N+](=O)[O-])cc1-c1ccc2onc(C)c2c1.
What is the InChIKey of 5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole?
The InChIKey is KSLGCVMWSSDXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5/c1-13-16-11-14(7-9-19(16)28-22-13)17-12-15(23(24)25)8-10-18(17)27-21-6-4-3-5-20(21)26-2/h3-12H,1-2H3.
What are the key properties of 5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole?
5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole has a molecular weight of 376.37 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole is sourced from PubChem (CID 175684541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).