3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid

C21H23N3O3 — CID 67975321

IUPAC3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCCc1cnc(-c2ccc(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2)[nH]1
InChIInChI=1S/C21H23N3O3/c1-4-16-12-23-19(24-16)15-7-10-18(22-11-15)14-5-8-17(9-6-14)27-13-21(2,3)20(25)26/h5-12H,4,13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyDASYKYGVCIWYAE-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.19
Rot. Bonds7

About 3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid

3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 67975321) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID67975321
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCCc1cnc(-c2ccc(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2)[nH]1
InChIInChI=1S/C21H23N3O3/c1-4-16-12-23-19(24-16)15-7-10-18(22-11-15)14-5-8-17(9-6-14)27-13-21(2,3)20(25)26/h5-12H,4,13H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyDASYKYGVCIWYAE-UHFFFAOYSA-N
XLogP4.19
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid (CID 67975321) is 3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid is CCc1cnc(-c2ccc(-c3ccc(OCC(C)(C)C(=O)O)cc3)nc2)[nH]1.
What is the InChIKey of 3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is DASYKYGVCIWYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-4-16-12-23-19(24-16)15-7-10-18(22-11-15)14-5-8-17(9-6-14)27-13-21(2,3)20(25)26/h5-12H,4,13H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 365.43 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67975321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).