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

C18H15F2N3O4 — CID 133360951

IUPAC4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCCc2coc(-c3ccc(F)cc3)n2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H15F2N3O4/c1-26-17-9-15(16(23(24)25)8-14(17)20)21-7-6-13-10-27-18(22-13)11-2-4-12(19)5-3-11/h2-5,8-10,21H,6-7H2,1H3
InChIKeyROOIOYRKECRSGE-UHFFFAOYSA-N
MW375.33 g/mol
LogP4.19
Rot. Bonds7

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

4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline (PubChem CID 133360951) has the molecular formula C18H15F2N3O4 and a molecular weight of 375.33 g/mol. Its IUPAC name is 4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline
PubChem CID133360951
Molecular FormulaC18H15F2N3O4
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Name4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline
SMILESCOc1cc(NCCc2coc(-c3ccc(F)cc3)n2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H15F2N3O4/c1-26-17-9-15(16(23(24)25)8-14(17)20)21-7-6-13-10-27-18(22-13)11-2-4-12(19)5-3-11/h2-5,8-10,21H,6-7H2,1H3
InChIKeyROOIOYRKECRSGE-UHFFFAOYSA-N
XLogP4.19
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 54.19
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

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(2-methoxyphenyl)urea
CID 51133290
2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 119123449
3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline
CID 133341410
N-[[2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-4-yl]methyl]propan-1-amine
CID 65288273
3-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethyl]benzamide
CID 71920334
4-fluoro-5-methoxy-N-[2-(2-methoxyphenyl)propyl]-2-nitroaniline
CID 133361069
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxyurea
CID 86816786
4-fluoro-5-methoxy-2-nitro-N-(2-piperazin-1-ylethyl)aniline
CID 63599747
4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
2-[2-(4-fluoro-5-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79457753
2-(3,4-dimethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 56673253

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline (CID 133360951) is 4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline is COc1cc(NCCc2coc(-c3ccc(F)cc3)n2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline?
The InChIKey is ROOIOYRKECRSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O4/c1-26-17-9-15(16(23(24)25)8-14(17)20)21-7-6-13-10-27-18(22-13)11-2-4-12(19)5-3-11/h2-5,8-10,21H,6-7H2,1H3.
What are the key properties of 4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline?
4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline has a molecular weight of 375.33 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-5-methoxy-2-nitroaniline is sourced from PubChem (CID 133360951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).