2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid

C21H19NO5S — CID 46866265

IUPAC2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
SMILESCC(C)c1ccc(S(C)(=O)=O)cc1C#Cc1cc(C#N)ccc1OCC(=O)O
InChIInChI=1S/C21H19NO5S/c1-14(2)19-8-7-18(28(3,25)26)11-16(19)5-6-17-10-15(12-22)4-9-20(17)27-13-21(23)24/h4,7-11,14H,13H2,1-3H3,(H,23,24)
InChIKeyDFFOXGLRYOEHBS-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.95
Rot. Bonds5

About 2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid

2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 46866265) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID46866265
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
SMILESCC(C)c1ccc(S(C)(=O)=O)cc1C#Cc1cc(C#N)ccc1OCC(=O)O
InChIInChI=1S/C21H19NO5S/c1-14(2)19-8-7-18(28(3,25)26)11-16(19)5-6-17-10-15(12-22)4-9-20(17)27-13-21(23)24/h4,7-11,14H,13H2,1-3H3,(H,23,24)
InChIKeyDFFOXGLRYOEHBS-UHFFFAOYSA-N
XLogP2.95
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid (CID 46866265) is 2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid is CC(C)c1ccc(S(C)(=O)=O)cc1C#Cc1cc(C#N)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is DFFOXGLRYOEHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-14(2)19-8-7-18(28(3,25)26)11-16(19)5-6-17-10-15(12-22)4-9-20(17)27-13-21(23)24/h4,7-11,14H,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid?
2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 397.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46866265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).