4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine

C20H18N2O3 — CID 118735187

IUPAC4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine
SMILESO=[N+]([O-])c1ccc(Cc2ccncc2)c(OCCc2ccccc2)c1
InChIInChI=1S/C20H18N2O3/c23-22(24)19-7-6-18(14-17-8-11-21-12-9-17)20(15-19)25-13-10-16-4-2-1-3-5-16/h1-9,11-12,15H,10,13-14H2
InChIKeyKEFDYWRWIBRFTC-UHFFFAOYSA-N
MW334.38 g/mol
LogP4.20
Rot. Bonds7

About 4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine

4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine (PubChem CID 118735187) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine.

Molecular Properties

Compound Name4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine
PubChem CID118735187
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine
SMILESO=[N+]([O-])c1ccc(Cc2ccncc2)c(OCCc2ccccc2)c1
InChIInChI=1S/C20H18N2O3/c23-22(24)19-7-6-18(14-17-8-11-21-12-9-17)20(15-19)25-13-10-16-4-2-1-3-5-16/h1-9,11-12,15H,10,13-14H2
InChIKeyKEFDYWRWIBRFTC-UHFFFAOYSA-N
XLogP4.20
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(Benzyloxy)pyridine N-oxide
CID 295871
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CID 1503576
2-(4-Benzyloxyphenoxy)-5-nitropyridine
CID 2799698
Orm-10103
CID 17978512
2-[2,2-Bis(fluoromethyl)-6-nitrochromen-4-yl]-1-oxidopyridin-1-ium
CID 11131427
5-(3-Nitrobenzyloxy)-3-(4-methylpiperazin-1-yl)quinoline
CID 52937192
3-Nitro-2-(4-phenylmethoxyphenoxy)pyridine
CID 2799697
3-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973810
4-[[2-(2-Phenylethyl)phenoxy]methyl]pyridine
CID 24808152
4-[2-(4-Benzylphenoxy)ethyl]pyridine
CID 44818625
Nitroso[4-(phenylmethoxy)phenyl](2-(4-pyridyl)ethyl)amine
CID 3131849
2-[(E)-2-(4-Diethylamino-2-methoxy-phenyl)-vinyl]-1-methyl-pyridinium
CID 23724418

Frequently Asked Questions

What is the IUPAC name of 4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine?
The IUPAC name of 4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine (CID 118735187) is 4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine.
What is the SMILES notation for 4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine?
The canonical SMILES for 4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine is O=[N+]([O-])c1ccc(Cc2ccncc2)c(OCCc2ccccc2)c1.
What is the InChIKey of 4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine?
The InChIKey is KEFDYWRWIBRFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-22(24)19-7-6-18(14-17-8-11-21-12-9-17)20(15-19)25-13-10-16-4-2-1-3-5-16/h1-9,11-12,15H,10,13-14H2.
What are the key properties of 4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine?
4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine has a molecular weight of 334.38 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-nitro-2-(2-phenylethoxy)phenyl]methyl]pyridine is sourced from PubChem (CID 118735187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).