[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate

C18H13FN2O6 — CID 35199686

IUPAC[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C18H13FN2O6/c1-25-15-7-6-13(21(23)24)8-14(15)18(22)26-10-17-20-9-16(27-17)11-2-4-12(19)5-3-11/h2-9H,10H2,1H3
InChIKeyGSIUFLZLVIHEOQ-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.75
Rot. Bonds6

About [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate

[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate (PubChem CID 35199686) has the molecular formula C18H13FN2O6 and a molecular weight of 372.31 g/mol. Its IUPAC name is [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Name[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate
PubChem CID35199686
Molecular FormulaC18H13FN2O6
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Name[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OCc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C18H13FN2O6/c1-25-15-7-6-13(21(23)24)8-14(15)18(22)26-10-17-20-9-16(27-17)11-2-4-12(19)5-3-11/h2-9H,10H2,1H3
InChIKeyGSIUFLZLVIHEOQ-UHFFFAOYSA-N
XLogP3.75
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.75
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

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate
CID 35185002
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate
CID 16592037
N-(2-methoxy-5-nitrophenyl)-3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanamide
CID 51314321
(5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate
CID 9454725
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
(5-phenyl-1,3-oxazol-2-yl)methyl 2-fluoro-4-methoxybenzoate
CID 8509326
methyl (2S)-2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylamino]-2-(3-hydroxy-4-methoxyphenyl)acetate
CID 99785571
[2-(4-methylphenyl)-2-oxoethyl] 2-methoxy-5-nitrobenzoate
CID 31805255
(5-phenyl-1,3-oxazol-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811686
(2-ethyl-1,3-thiazol-4-yl)methyl 2-methoxy-5-nitrobenzoate
CID 35629358
3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37160116
(5-phenyl-1,3-oxazol-2-yl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976353

Frequently Asked Questions

What is the IUPAC name of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate?
The IUPAC name of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate (CID 35199686) is [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate?
The canonical SMILES for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OCc1ncc(-c2ccc(F)cc2)o1.
What is the InChIKey of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate?
The InChIKey is GSIUFLZLVIHEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O6/c1-25-15-7-6-13(21(23)24)8-14(15)18(22)26-10-17-20-9-16(27-17)11-2-4-12(19)5-3-11/h2-9H,10H2,1H3.
What are the key properties of [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate?
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate has a molecular weight of 372.31 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-methoxy-5-nitrobenzoate is sourced from PubChem (CID 35199686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).