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

C25H23ClN2 — CID 11740891

IUPAC5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(CCN4CCCC4)cc3)nc2)cc1
InChIInChI=1S/C25H23ClN2/c26-24-11-8-22(9-12-24)23-10-14-25(27-19-23)13-7-20-3-5-21(6-4-20)15-18-28-16-1-2-17-28/h3-6,8-12,14,19H,1-2,15-18H2
InChIKeyRQHJKKSVDCOQQQ-UHFFFAOYSA-N
MW386.93 g/mol
LogP5.44
Rot. Bonds4

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

5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine (PubChem CID 11740891) has the molecular formula C25H23ClN2 and a molecular weight of 386.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine
PubChem CID11740891
Molecular FormulaC25H23ClN2
Molecular Weight386.93 g/mol
Exact Mass386.15
IUPAC Name5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine
SMILESClc1ccc(-c2ccc(C#Cc3ccc(CCN4CCCC4)cc3)nc2)cc1
InChIInChI=1S/C25H23ClN2/c26-24-11-8-22(9-12-24)23-10-14-25(27-19-23)13-7-20-3-5-21(6-4-20)15-18-28-16-1-2-17-28/h3-6,8-12,14,19H,1-2,15-18H2
InChIKeyRQHJKKSVDCOQQQ-UHFFFAOYSA-N
XLogP5.44
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.93
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine?
The IUPAC name of 5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine (CID 11740891) is 5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine is Clc1ccc(-c2ccc(C#Cc3ccc(CCN4CCCC4)cc3)nc2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine?
The InChIKey is RQHJKKSVDCOQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2/c26-24-11-8-22(9-12-24)23-10-14-25(27-19-23)13-7-20-3-5-21(6-4-20)15-18-28-16-1-2-17-28/h3-6,8-12,14,19H,1-2,15-18H2.
What are the key properties of 5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine?
5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine has a molecular weight of 386.93 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[2-[4-(2-pyrrolidin-1-ylethyl)phenyl]ethynyl]pyridine is sourced from PubChem (CID 11740891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).