5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine

C25H22Cl2N2O — CID 10388351

IUPAC5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)c(Cl)c3)nc2)cc1
InChIInChI=1S/C25H22Cl2N2O/c26-22-8-5-20(6-9-22)21-7-11-23(28-18-21)10-3-19-4-12-25(24(27)17-19)30-16-15-29-13-1-2-14-29/h4-9,11-12,17-18H,1-2,13-16H2
InChIKeyDGYRGGYLBSICLJ-UHFFFAOYSA-N
MW437.37 g/mol
LogP5.93
Rot. Bonds5

About 5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine

5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine (PubChem CID 10388351) has the molecular formula C25H22Cl2N2O and a molecular weight of 437.37 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
PubChem CID10388351
Molecular FormulaC25H22Cl2N2O
Molecular Weight437.37 g/mol
Exact Mass436.11
IUPAC Name5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)c(Cl)c3)nc2)cc1
InChIInChI=1S/C25H22Cl2N2O/c26-22-8-5-20(6-9-22)21-7-11-23(28-18-21)10-3-19-4-12-25(24(27)17-19)30-16-15-29-13-1-2-14-29/h4-9,11-12,17-18H,1-2,13-16H2
InChIKeyDGYRGGYLBSICLJ-UHFFFAOYSA-N
XLogP5.93
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.93
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 5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine (CID 10388351) is 5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine is Clc1ccc(-c2ccc(C#Cc3ccc(OCCN4CCCC4)c(Cl)c3)nc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
The InChIKey is DGYRGGYLBSICLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O/c26-22-8-5-20(6-9-22)21-7-11-23(28-18-21)10-3-19-4-12-25(24(27)17-19)30-16-15-29-13-1-2-14-29/h4-9,11-12,17-18H,1-2,13-16H2.
What are the key properties of 5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine?
5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine has a molecular weight of 437.37 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[2-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethynyl]pyridine is sourced from PubChem (CID 10388351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).