2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid

C25H24N4O3 — CID 118134470

IUPAC2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCc1cccc(-c2cnc(-c3ccc(-c4ccc(OCC(C)(C)C(=O)O)cc4)nc3)[nH]2)n1
InChIInChI=1S/C25H24N4O3/c1-16-5-4-6-21(28-16)22-14-27-23(29-22)18-9-12-20(26-13-18)17-7-10-19(11-8-17)32-15-25(2,3)24(30)31/h4-14H,15H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyFDJDINDHYSVZJC-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.00
Rot. Bonds7

About 2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid

2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (PubChem CID 118134470) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
PubChem CID118134470
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
SMILESCc1cccc(-c2cnc(-c3ccc(-c4ccc(OCC(C)(C)C(=O)O)cc4)nc3)[nH]2)n1
InChIInChI=1S/C25H24N4O3/c1-16-5-4-6-21(28-16)22-14-27-23(29-22)18-9-12-20(26-13-18)17-7-10-19(11-8-17)32-15-25(2,3)24(30)31/h4-14H,15H2,1-3H3,(H,27,29)(H,30,31)
InChIKeyFDJDINDHYSVZJC-UHFFFAOYSA-N
XLogP5.00
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid (CID 118134470) is 2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is Cc1cccc(-c2cnc(-c3ccc(-c4ccc(OCC(C)(C)C(=O)O)cc4)nc3)[nH]2)n1.
What is the InChIKey of 2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
The InChIKey is FDJDINDHYSVZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-16-5-4-6-21(28-16)22-14-27-23(29-22)18-9-12-20(26-13-18)17-7-10-19(11-8-17)32-15-25(2,3)24(30)31/h4-14H,15H2,1-3H3,(H,27,29)(H,30,31).
What are the key properties of 2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[5-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid is sourced from PubChem (CID 118134470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).