methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate

C16H15NO6 — CID 71372462

IUPACmethyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO6/c1-11(16(18)21-2)22-13-7-9-15(10-8-13)23-14-5-3-12(4-6-14)17(19)20/h3-11H,1-2H3
InChIKeySXBKQZBMJDCMGV-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.33
Rot. Bonds6

About methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate

methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate (PubChem CID 71372462) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
PubChem CID71372462
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Namemethyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H15NO6/c1-11(16(18)21-2)22-13-7-9-15(10-8-13)23-14-5-3-12(4-6-14)17(19)20/h3-11H,1-2H3
InChIKeySXBKQZBMJDCMGV-UHFFFAOYSA-N
XLogP3.33
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
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

[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
methyl 2-[4-(4-chloro-2-nitrophenoxy)phenoxy]propanoate
CID 12883849
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
N-ethyl-2-(4-nitrophenoxy)propanamide
CID 4951333
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
methyl (2R)-2-(2-methoxy-4-nitrophenoxy)propanoate
CID 103337970
[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952205
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate?
The IUPAC name of methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate (CID 71372462) is methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate is COC(=O)C(C)Oc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate?
The InChIKey is SXBKQZBMJDCMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c1-11(16(18)21-2)22-13-7-9-15(10-8-13)23-14-5-3-12(4-6-14)17(19)20/h3-11H,1-2H3.
What are the key properties of methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate?
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate has a molecular weight of 317.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate is sourced from PubChem (CID 71372462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).