4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine

C29H32BrClN2O2 — CID 158744188

IUPAC4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine
SMILESClc1ccc(/C=C/c2cc(OCCCCCC3CNC3)cc(OCCc3ccncc3)c2)c(Br)c1
InChIInChI=1S/C29H32BrClN2O2/c30-29-18-26(31)8-7-25(29)6-5-23-16-27(34-14-3-1-2-4-24-20-33-21-24)19-28(17-23)35-15-11-22-9-12-32-13-10-22/h5-10,12-13,16-19,24,33H,1-4,11,14-15,20-21H2/b6-5+
InChIKeyIMRFPUUUPSKULN-AATRIKPKSA-N
MW555.94 g/mol
LogP7.45
Rot. Bonds13

About 4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine

4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine (PubChem CID 158744188) has the molecular formula C29H32BrClN2O2 and a molecular weight of 555.94 g/mol. Its IUPAC name is 4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine.

Molecular Properties

Compound Name4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine
PubChem CID158744188
Molecular FormulaC29H32BrClN2O2
Molecular Weight555.94 g/mol
Exact Mass554.13
IUPAC Name4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine
SMILESClc1ccc(/C=C/c2cc(OCCCCCC3CNC3)cc(OCCc3ccncc3)c2)c(Br)c1
InChIInChI=1S/C29H32BrClN2O2/c30-29-18-26(31)8-7-25(29)6-5-23-16-27(34-14-3-1-2-4-24-20-33-21-24)19-28(17-23)35-15-11-22-9-12-32-13-10-22/h5-10,12-13,16-19,24,33H,1-4,11,14-15,20-21H2/b6-5+
InChIKeyIMRFPUUUPSKULN-AATRIKPKSA-N
XLogP7.45
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.94
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine?
The IUPAC name of 4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine (CID 158744188) is 4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine.
What is the SMILES notation for 4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine?
The canonical SMILES for 4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine is Clc1ccc(/C=C/c2cc(OCCCCCC3CNC3)cc(OCCc3ccncc3)c2)c(Br)c1.
What is the InChIKey of 4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine?
The InChIKey is IMRFPUUUPSKULN-AATRIKPKSA-N. The full InChI is InChI=1S/C29H32BrClN2O2/c30-29-18-26(31)8-7-25(29)6-5-23-16-27(34-14-3-1-2-4-24-20-33-21-24)19-28(17-23)35-15-11-22-9-12-32-13-10-22/h5-10,12-13,16-19,24,33H,1-4,11,14-15,20-21H2/b6-5+.
What are the key properties of 4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine?
4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine has a molecular weight of 555.94 g/mol, XLogP of 7.45, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[5-(azetidin-3-yl)pentoxy]-5-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]phenoxy]ethyl]pyridine is sourced from PubChem (CID 158744188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).