2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol

C21H15Cl2NO2 — CID 69059827

IUPAC2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol
SMILESOCCOc1ccc(C#Cc2ncc(-c3ccc(Cl)cc3)cc2Cl)cc1
InChIInChI=1S/C21H15Cl2NO2/c22-18-6-4-16(5-7-18)17-13-20(23)21(24-14-17)10-3-15-1-8-19(9-2-15)26-12-11-25/h1-2,4-9,13-14,25H,11-12H2
InChIKeyYXCAKYDHUJGHIX-UHFFFAOYSA-N
MW384.26 g/mol
LogP4.83
Rot. Bonds4

About 2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol

2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol (PubChem CID 69059827) has the molecular formula C21H15Cl2NO2 and a molecular weight of 384.26 g/mol. Its IUPAC name is 2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol
PubChem CID69059827
Molecular FormulaC21H15Cl2NO2
Molecular Weight384.26 g/mol
Exact Mass383.05
IUPAC Name2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol
SMILESOCCOc1ccc(C#Cc2ncc(-c3ccc(Cl)cc3)cc2Cl)cc1
InChIInChI=1S/C21H15Cl2NO2/c22-18-6-4-16(5-7-18)17-13-20(23)21(24-14-17)10-3-15-1-8-19(9-2-15)26-12-11-25/h1-2,4-9,13-14,25H,11-12H2
InChIKeyYXCAKYDHUJGHIX-UHFFFAOYSA-N
XLogP4.83
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 54.83
H-Bond Donors ≤ 51
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-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol?
The IUPAC name of 2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol (CID 69059827) is 2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol is OCCOc1ccc(C#Cc2ncc(-c3ccc(Cl)cc3)cc2Cl)cc1.
What is the InChIKey of 2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol?
The InChIKey is YXCAKYDHUJGHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO2/c22-18-6-4-16(5-7-18)17-13-20(23)21(24-14-17)10-3-15-1-8-19(9-2-15)26-12-11-25/h1-2,4-9,13-14,25H,11-12H2.
What are the key properties of 2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol?
2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol has a molecular weight of 384.26 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol is sourced from PubChem (CID 69059827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).