3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine

C25H23ClINO — CID 158990066

IUPAC3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine
SMILESClc1ccc(I)cc1CCC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C25H23ClINO/c26-23-8-5-18(27)15-17(23)9-11-25(12-13-25)22-16-28-14-10-20(22)21-3-1-2-4-24(21)29-19-6-7-19/h1-5,8,10,14-16,19H,6-7,9,11-13H2
InChIKeyJGEIRYAXGIZIJD-UHFFFAOYSA-N
MW515.82 g/mol
LogP7.21
Rot. Bonds7

About 3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine

3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine (PubChem CID 158990066) has the molecular formula C25H23ClINO and a molecular weight of 515.82 g/mol. Its IUPAC name is 3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine.

Molecular Properties

Compound Name3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine
PubChem CID158990066
Molecular FormulaC25H23ClINO
Molecular Weight515.82 g/mol
Exact Mass515.05
IUPAC Name3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine
SMILESClc1ccc(I)cc1CCC1(c2cnccc2-c2ccccc2OC2CC2)CC1
InChIInChI=1S/C25H23ClINO/c26-23-8-5-18(27)15-17(23)9-11-25(12-13-25)22-16-28-14-10-20(22)21-3-1-2-4-24(21)29-19-6-7-19/h1-5,8,10,14-16,19H,6-7,9,11-13H2
InChIKeyJGEIRYAXGIZIJD-UHFFFAOYSA-N
XLogP7.21
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.82
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine?
The IUPAC name of 3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine (CID 158990066) is 3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine.
What is the SMILES notation for 3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine?
The canonical SMILES for 3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine is Clc1ccc(I)cc1CCC1(c2cnccc2-c2ccccc2OC2CC2)CC1.
What is the InChIKey of 3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine?
The InChIKey is JGEIRYAXGIZIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClINO/c26-23-8-5-18(27)15-17(23)9-11-25(12-13-25)22-16-28-14-10-20(22)21-3-1-2-4-24(21)29-19-6-7-19/h1-5,8,10,14-16,19H,6-7,9,11-13H2.
What are the key properties of 3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine?
3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine has a molecular weight of 515.82 g/mol, XLogP of 7.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-chloro-5-iodophenyl)ethyl]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine is sourced from PubChem (CID 158990066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).