[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate

C18H14FN3O6 — CID 7984294

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C18H14FN3O6/c1-11(28-14-5-2-12(9-20)3-6-14)18(24)27-10-17(23)21-16-8-13(22(25)26)4-7-15(16)19/h2-8,11H,10H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyYWFCRCMSWMUHID-NSHDSACASA-N
MW387.32 g/mol
LogP2.55
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (PubChem CID 7984294) has the molecular formula C18H14FN3O6 and a molecular weight of 387.32 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
PubChem CID7984294
Molecular FormulaC18H14FN3O6
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C18H14FN3O6/c1-11(28-14-5-2-12(9-20)3-6-14)18(24)27-10-17(23)21-16-8-13(22(25)26)4-7-15(16)19/h2-8,11H,10H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyYWFCRCMSWMUHID-NSHDSACASA-N
XLogP2.55
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 52.55
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

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867717
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984106
[2-(2,4-dichloroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984198
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-(4-cyanophenoxy)propanoate
CID 55312899
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
CID 5236524
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509958
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7978141
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
2-(4-ethylphenoxy)-N-(2-fluoro-5-nitrophenyl)propanamide
CID 4953312
[2-(naphthalen-1-ylamino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7984105
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7983615
[2-oxo-2-(2-phenylanilino)ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7978126

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate (CID 7984294) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
The InChIKey is YWFCRCMSWMUHID-NSHDSACASA-N. The full InChI is InChI=1S/C18H14FN3O6/c1-11(28-14-5-2-12(9-20)3-6-14)18(24)27-10-17(23)21-16-8-13(22(25)26)4-7-15(16)19/h2-8,11H,10H2,1H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate has a molecular weight of 387.32 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 7984294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).