2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate

C22H18ClNO4S — CID 86601132

IUPAC2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C22H18ClNO4S/c1-29(25,26)28-15-14-27-22-12-3-17(4-13-22)2-10-21-11-7-19(16-24-21)18-5-8-20(23)9-6-18/h3-9,11-13,16H,14-15H2,1H3
InChIKeyLMLZSUAZWOQIKO-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.16
Rot. Bonds6

About 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate

2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate (PubChem CID 86601132) has the molecular formula C22H18ClNO4S and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate
PubChem CID86601132
Molecular FormulaC22H18ClNO4S
Molecular Weight427.91 g/mol
Exact Mass427.06
IUPAC Name2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1
InChIInChI=1S/C22H18ClNO4S/c1-29(25,26)28-15-14-27-22-12-3-17(4-13-22)2-10-21-11-7-19(16-24-21)18-5-8-20(23)9-6-18/h3-9,11-13,16H,14-15H2,1H3
InChIKeyLMLZSUAZWOQIKO-UHFFFAOYSA-N
XLogP4.16
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate?
The IUPAC name of 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate (CID 86601132) is 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)cc1.
What is the InChIKey of 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate?
The InChIKey is LMLZSUAZWOQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO4S/c1-29(25,26)28-15-14-27-22-12-3-17(4-13-22)2-10-21-11-7-19(16-24-21)18-5-8-20(23)9-6-18/h3-9,11-13,16H,14-15H2,1H3.
What are the key properties of 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate?
2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate has a molecular weight of 427.91 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl methanesulfonate is sourced from PubChem (CID 86601132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).