2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid

C20H17NO5S — CID 46866075

IUPAC2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(C#N)ccc2OCC(=O)O)c1
InChIInChI=1S/C20H17NO5S/c1-3-27(24,25)18-8-4-14(2)16(11-18)6-7-17-10-15(12-21)5-9-19(17)26-13-20(22)23/h4-5,8-11H,3,13H2,1-2H3,(H,22,23)
InChIKeyWUNCCXGCCLFDJB-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.52
Rot. Bonds5

About 2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid

2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 46866075) has the molecular formula C20H17NO5S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID46866075
Molecular FormulaC20H17NO5S
Molecular Weight383.43 g/mol
Exact Mass383.08
IUPAC Name2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(C#N)ccc2OCC(=O)O)c1
InChIInChI=1S/C20H17NO5S/c1-3-27(24,25)18-8-4-14(2)16(11-18)6-7-17-10-15(12-21)5-9-19(17)26-13-20(22)23/h4-5,8-11H,3,13H2,1-2H3,(H,22,23)
InChIKeyWUNCCXGCCLFDJB-UHFFFAOYSA-N
XLogP2.52
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-cyano-2-(2-methyl-5-propylsulfonylphenyl)phenoxy]acetic acid
CID 70673117
2-[2-[2-[5-(2-hydroxyethylsulfonyl)-2-methylphenyl]ethynyl]-4-(methyliminomethyl)phenoxy]acetic acid
CID 91419106
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid
CID 46865090
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 53359023
2-(4-cyano-2-cyclopropylphenoxy)acetic acid
CID 118394569
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
4-(5-cyano-2-methylphenoxy)butanoic acid
CID 107654879
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986
5-cyano-2-ethoxybenzoic acid
CID 51712745

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid (CID 46866075) is 2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid is CCS(=O)(=O)c1ccc(C)c(C#Cc2cc(C#N)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is WUNCCXGCCLFDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5S/c1-3-27(24,25)18-8-4-14(2)16(11-18)6-7-17-10-15(12-21)5-9-19(17)26-13-20(22)23/h4-5,8-11H,3,13H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid?
2-[4-cyano-2-[2-(5-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 383.43 g/mol, XLogP of 2.52, 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-ethylsulfonyl-2-methylphenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46866075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).