2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid

C21H20N2O3 — CID 67007852

IUPAC2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid
SMILESCc1ccncc1C#Cc1cc(C#N)ccc1OC(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H20N2O3/c1-14-9-10-23-13-17(14)7-6-16-11-15(12-22)5-8-18(16)26-19(20(24)25)21(2,3)4/h5,8-11,13,19H,1-4H3,(H,24,25)
InChIKeyICVVWIZTXXJZCB-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.54
Rot. Bonds3

About 2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid

2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid (PubChem CID 67007852) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid
PubChem CID67007852
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid
SMILESCc1ccncc1C#Cc1cc(C#N)ccc1OC(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H20N2O3/c1-14-9-10-23-13-17(14)7-6-16-11-15(12-22)5-8-18(16)26-19(20(24)25)21(2,3)4/h5,8-11,13,19H,1-4H3,(H,24,25)
InChIKeyICVVWIZTXXJZCB-UHFFFAOYSA-N
XLogP3.54
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid (CID 67007852) is 2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid is Cc1ccncc1C#Cc1cc(C#N)ccc1OC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
The InChIKey is ICVVWIZTXXJZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-9-10-23-13-17(14)7-6-16-11-15(12-22)5-8-18(16)26-19(20(24)25)21(2,3)4/h5,8-11,13,19H,1-4H3,(H,24,25).
What are the key properties of 2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid has a molecular weight of 348.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-[2-(4-methyl-3-pyridinyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67007852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).