2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine

C20H16N2O4S2 — CID 155574682

IUPAC2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine
SMILESC=C(OCc1ccc(SSc2ccccn2)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O4S2/c1-15(26-18-9-7-17(8-10-18)22(23)24)25-14-16-5-11-19(12-6-16)27-28-20-4-2-3-13-21-20/h2-13H,1,14H2
InChIKeyQIVYYMBWFKSRGL-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.86
Rot. Bonds9

About 2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine

2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine (PubChem CID 155574682) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine.

Molecular Properties

Compound Name2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine
PubChem CID155574682
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine
SMILESC=C(OCc1ccc(SSc2ccccn2)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H16N2O4S2/c1-15(26-18-9-7-17(8-10-18)22(23)24)25-14-16-5-11-19(12-6-16)27-28-20-4-2-3-13-21-20/h2-13H,1,14H2
InChIKeyQIVYYMBWFKSRGL-UHFFFAOYSA-N
XLogP5.86
TPSA74.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine?
The IUPAC name of 2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine (CID 155574682) is 2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine.
What is the SMILES notation for 2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine?
The canonical SMILES for 2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine is C=C(OCc1ccc(SSc2ccccn2)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine?
The InChIKey is QIVYYMBWFKSRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-15(26-18-9-7-17(8-10-18)22(23)24)25-14-16-5-11-19(12-6-16)27-28-20-4-2-3-13-21-20/h2-13H,1,14H2.
What are the key properties of 2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine?
2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine has a molecular weight of 412.49 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(4-nitrophenoxy)ethenoxymethyl]phenyl]disulfanyl]pyridine is sourced from PubChem (CID 155574682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).