3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline

C18H16FN3O4 — CID 133341410

IUPAC3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCc2coc(-c3ccc(C)cc3)n2)c1
InChIInChI=1S/C18H16FN3O4/c1-11-3-5-12(6-4-11)18-21-13(10-26-18)9-20-16-8-14(25-2)7-15(19)17(16)22(23)24/h3-8,10,20H,9H2,1-2H3
InChIKeyHBPZLSCDKPZMNO-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.32
Rot. Bonds6

About 3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline

3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline (PubChem CID 133341410) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline
PubChem CID133341410
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCc2coc(-c3ccc(C)cc3)n2)c1
InChIInChI=1S/C18H16FN3O4/c1-11-3-5-12(6-4-11)18-21-13(10-26-18)9-20-16-8-14(25-2)7-15(19)17(16)22(23)24/h3-8,10,20H,9H2,1-2H3
InChIKeyHBPZLSCDKPZMNO-UHFFFAOYSA-N
XLogP4.32
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
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

4-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]aniline
CID 56672873
2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
CID 133340541
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-2-(4-methoxyphenyl)-1,3-oxazole
CID 18273032
4-[(4-methoxy-2-nitrophenoxy)methyl]-2-(4-methylphenyl)-1,3-oxazole
CID 24666676
4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline
CID 133360951
4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
CID 133341137
4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]-N,N-dimethylquinolin-2-amine
CID 133341371
2-(3-fluoro-5-methoxy-2-nitroanilino)-1-(furan-2-yl)ethanol
CID 71982332
1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 133425148
1-(3,5-dimethoxyphenyl)-N-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl]methanamine
CID 56672439
[3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]oxetan-3-yl]methanol
CID 133399183
2-fluoro-N-[(3-methoxy-5-nitrophenyl)methyl]-4-methylaniline
CID 81145796

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline (CID 133341410) is 3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline is COc1cc(F)c([N+](=O)[O-])c(NCc2coc(-c3ccc(C)cc3)n2)c1.
What is the InChIKey of 3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline?
The InChIKey is HBPZLSCDKPZMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-11-3-5-12(6-4-11)18-21-13(10-26-18)9-20-16-8-14(25-2)7-15(19)17(16)22(23)24/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline?
3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline has a molecular weight of 357.34 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline is sourced from PubChem (CID 133341410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).