[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate

C20H15FN2O6 — CID 2583307

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
SMILESO=C(COC(=O)COc1ccc2ccccc2c1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C20H15FN2O6/c21-17-8-6-15(23(26)27)10-18(17)22-19(24)11-29-20(25)12-28-16-7-5-13-3-1-2-4-14(13)9-16/h1-10H,11-12H2,(H,22,24)
InChIKeyMOWKHDFSWWLZGO-UHFFFAOYSA-N
MW398.35 g/mol
LogP3.45
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate (PubChem CID 2583307) has the molecular formula C20H15FN2O6 and a molecular weight of 398.35 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
PubChem CID2583307
Molecular FormulaC20H15FN2O6
Molecular Weight398.35 g/mol
Exact Mass398.09
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
SMILESO=C(COC(=O)COc1ccc2ccccc2c1)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C20H15FN2O6/c21-17-8-6-15(23(26)27)10-18(17)22-19(24)11-29-20(25)12-28-16-7-5-13-3-1-2-4-14(13)9-16/h1-10H,11-12H2,(H,22,24)
InChIKeyMOWKHDFSWWLZGO-UHFFFAOYSA-N
XLogP3.45
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 53.45
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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2601605
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770488
2-(4-bromophenoxy)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 1338216
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8633503
2-(3-bromophenoxy)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7818423
N-(2,5-difluorophenyl)-2-naphthalen-2-yloxyacetamide
CID 7958914
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 9270616
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466226
[2-(2-methylanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 7843327
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770703

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate (CID 2583307) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate is O=C(COC(=O)COc1ccc2ccccc2c1)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
The InChIKey is MOWKHDFSWWLZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O6/c21-17-8-6-15(23(26)27)10-18(17)22-19(24)11-29-20(25)12-28-16-7-5-13-3-1-2-4-14(13)9-16/h1-10H,11-12H2,(H,22,24).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate has a molecular weight of 398.35 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-yloxyacetate is sourced from PubChem (CID 2583307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).