[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

C18H14FN3O6 — CID 55404712

IUPAC[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(OC(=O)Cc1noc2ccccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN3O6/c1-10(18(24)20-11-6-7-13(19)15(8-11)22(25)26)27-17(23)9-14-12-4-2-3-5-16(12)28-21-14/h2-8,10H,9H2,1H3,(H,20,24)
InChIKeyWPCIOUJFMFQJRW-UHFFFAOYSA-N
MW387.32 g/mol
LogP2.99
Rot. Bonds6

About [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 55404712) has the molecular formula C18H14FN3O6 and a molecular weight of 387.32 g/mol. Its IUPAC name is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID55404712
Molecular FormulaC18H14FN3O6
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(OC(=O)Cc1noc2ccccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14FN3O6/c1-10(18(24)20-11-6-7-13(19)15(8-11)22(25)26)27-17(23)9-14-12-4-2-3-5-16(12)28-21-14/h2-8,10H,9H2,1H3,(H,20,24)
InChIKeyWPCIOUJFMFQJRW-UHFFFAOYSA-N
XLogP2.99
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984491
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55424802
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984347
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983290
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984178
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984522
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984432
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983810
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983816
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667297
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549917

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (CID 55404712) is [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is CC(OC(=O)Cc1noc2ccccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is WPCIOUJFMFQJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O6/c1-10(18(24)20-11-6-7-13(19)15(8-11)22(25)26)27-17(23)9-14-12-4-2-3-5-16(12)28-21-14/h2-8,10H,9H2,1H3,(H,20,24).
What are the key properties of [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 387.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 55404712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).