2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine

C25H23ClN2O — CID 59835909

IUPAC2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)cn2)cc1
InChIInChI=1S/C25H23ClN2O/c26-23-10-8-22(9-11-23)25-14-7-21(19-27-25)4-3-20-5-12-24(13-6-20)29-18-17-28-15-1-2-16-28/h5-14,19H,1-2,15-18H2
InChIKeyHBNZXERBOWDACF-UHFFFAOYSA-N
MW402.93 g/mol
LogP5.28
Rot. Bonds5

About 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine

2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine (PubChem CID 59835909) has the molecular formula C25H23ClN2O and a molecular weight of 402.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
PubChem CID59835909
Molecular FormulaC25H23ClN2O
Molecular Weight402.93 g/mol
Exact Mass402.15
IUPAC Name2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)cn2)cc1
InChIInChI=1S/C25H23ClN2O/c26-23-10-8-22(9-11-23)25-14-7-21(19-27-25)4-3-20-5-12-24(13-6-20)29-18-17-28-15-1-2-16-28/h5-14,19H,1-2,15-18H2
InChIKeyHBNZXERBOWDACF-UHFFFAOYSA-N
XLogP5.28
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
The IUPAC name of 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine (CID 59835909) is 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
The canonical SMILES for 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine is Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)cc3)cn2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
The InChIKey is HBNZXERBOWDACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O/c26-23-10-8-22(9-11-23)25-14-7-21(19-27-25)4-3-20-5-12-24(13-6-20)29-18-17-28-15-1-2-16-28/h5-14,19H,1-2,15-18H2.
What are the key properties of 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine has a molecular weight of 402.93 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine is sourced from PubChem (CID 59835909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).