5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine

C21H15ClFNO — CID 91807418

IUPAC5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine
SMILESCCOc1ccc(C#Cc2ncc(-c3ccc(Cl)cc3)cc2F)cc1
InChIInChI=1S/C21H15ClFNO/c1-2-25-19-10-3-15(4-11-19)5-12-21-20(23)13-17(14-24-21)16-6-8-18(22)9-7-16/h3-4,6-11,13-14H,2H2,1H3
InChIKeyDUXNUZXBVDTEMG-UHFFFAOYSA-N
MW351.81 g/mol
LogP5.34
Rot. Bonds3

About 5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine

5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine (PubChem CID 91807418) has the molecular formula C21H15ClFNO and a molecular weight of 351.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine
PubChem CID91807418
Molecular FormulaC21H15ClFNO
Molecular Weight351.81 g/mol
Exact Mass351.08
IUPAC Name5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine
SMILESCCOc1ccc(C#Cc2ncc(-c3ccc(Cl)cc3)cc2F)cc1
InChIInChI=1S/C21H15ClFNO/c1-2-25-19-10-3-15(4-11-19)5-12-21-20(23)13-17(14-24-21)16-6-8-18(22)9-7-16/h3-4,6-11,13-14H,2H2,1H3
InChIKeyDUXNUZXBVDTEMG-UHFFFAOYSA-N
XLogP5.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.81
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[3-chloro-5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethanol
CID 69059827
1-chloro-4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorobenzene
CID 67858430
1-ethoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 14744785
5-(5-ethoxy-2-fluorophenyl)-2-methylpyrimidine
CID 144998407
2-chloro-5-(4-ethoxyphenyl)pyridine
CID 19765548
2-chloro-5-(4-ethoxyphenyl)pyridine-3-carbonitrile
CID 72711592
2,3-difluoro-5-[4-(4-propoxyphenyl)phenyl]pyridine
CID 23190649
2-(4-chlorophenyl)-5-(4-ethoxyphenyl)-1,3,4-oxadiazole
CID 866005
3-fluoro-5-isothiocyanato-2-[2-[4-[4-(2-methylbutyl)phenyl]phenyl]ethynyl]pyridine
CID 171432913
1-[2-[4-(4-ethoxy-2-fluorophenyl)phenyl]ethynyl]-4-ethyl-2,3-difluorobenzene
CID 58141007
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene
CID 67685723

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine?
The IUPAC name of 5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine (CID 91807418) is 5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine?
The canonical SMILES for 5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine is CCOc1ccc(C#Cc2ncc(-c3ccc(Cl)cc3)cc2F)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine?
The InChIKey is DUXNUZXBVDTEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO/c1-2-25-19-10-3-15(4-11-19)5-12-21-20(23)13-17(14-24-21)16-6-8-18(22)9-7-16/h3-4,6-11,13-14H,2H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine?
5-(4-chlorophenyl)-2-[2-(4-ethoxyphenyl)ethynyl]-3-fluoropyridine has a molecular weight of 351.81 g/mol, XLogP of 5.34, 3 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-ethoxyphenyl)ethynyl]-3-fluoropyridine is sourced from PubChem (CID 91807418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).