methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate

C17H18ClN3O5 — CID 70598985

IUPACmethyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate
SMILESCCN(c1ccc(OC(C)C(=O)OC)cc1)c1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O5/c1-4-20(16-15(21(23)24)9-12(18)10-19-16)13-5-7-14(8-6-13)26-11(2)17(22)25-3/h5-11H,4H2,1-3H3
InChIKeyDWGRQOKESLNUKD-UHFFFAOYSA-N
MW379.80 g/mol
LogP3.74
Rot. Bonds7

About methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate

methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate (PubChem CID 70598985) has the molecular formula C17H18ClN3O5 and a molecular weight of 379.80 g/mol. Its IUPAC name is methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate
PubChem CID70598985
Molecular FormulaC17H18ClN3O5
Molecular Weight379.80 g/mol
Exact Mass379.09
IUPAC Namemethyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate
SMILESCCN(c1ccc(OC(C)C(=O)OC)cc1)c1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN3O5/c1-4-20(16-15(21(23)24)9-12(18)10-19-16)13-5-7-14(8-6-13)26-11(2)17(22)25-3/h5-11H,4H2,1-3H3
InChIKeyDWGRQOKESLNUKD-UHFFFAOYSA-N
XLogP3.74
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 53.74
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

methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
methyl 2-(4-chloro-2-nitrophenoxy)propanoate
CID 54941361
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
methyl 6-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-5-nitropyridine-3-carboxylate
CID 118022689
2-(dimethylamino)ethyl 2-[4-(4-chloro-2-nitroanilino)phenoxy]propanoate
CID 70527766
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
ethyl 2-[4-(4-cyano-N-methyl-2-nitroanilino)phenoxy]propanoate
CID 70527795
1-[(5-chloro-3-nitro-2-pyridinyl)oxy]propan-2-yl carbamate
CID 175137480
2-[4-[(5-chloro-3-fluoro-2-pyridinyl)oxy]phenoxy]-N-(6-cyano-5-nitro-2-pyridinyl)-N-ethylpropanamide
CID 141423385
2-(3-chloro-4-nitrophenoxy)-N-ethylpropanamide
CID 78977364
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate (CID 70598985) is methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate is CCN(c1ccc(OC(C)C(=O)OC)cc1)c1ncc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate?
The InChIKey is DWGRQOKESLNUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O5/c1-4-20(16-15(21(23)24)9-12(18)10-19-16)13-5-7-14(8-6-13)26-11(2)17(22)25-3/h5-11H,4H2,1-3H3.
What are the key properties of methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate?
methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate has a molecular weight of 379.80 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(5-chloro-3-nitro-2-pyridinyl)-ethylamino]phenoxy]propanoate is sourced from PubChem (CID 70598985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).