2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid

C27H29N3O3 — CID 135265578

IUPAC2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(C2=NC=C(c3ncc(CCc4ccccc4)[nH]3)CC2)cc1)C(=O)O
InChIInChI=1S/C27H29N3O3/c1-27(2,26(31)32)18-33-23-13-9-20(10-14-23)24-15-11-21(16-28-24)25-29-17-22(30-25)12-8-19-6-4-3-5-7-19/h3-7,9-10,13-14,16-17H,8,11-12,15,18H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyFHWONUVMJPWRNT-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.31
Rot. Bonds9

About 2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid

2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid (PubChem CID 135265578) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid
PubChem CID135265578
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid
SMILESCC(C)(COc1ccc(C2=NC=C(c3ncc(CCc4ccccc4)[nH]3)CC2)cc1)C(=O)O
InChIInChI=1S/C27H29N3O3/c1-27(2,26(31)32)18-33-23-13-9-20(10-14-23)24-15-11-21(16-28-24)25-29-17-22(30-25)12-8-19-6-4-3-5-7-19/h3-7,9-10,13-14,16-17H,8,11-12,15,18H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyFHWONUVMJPWRNT-UHFFFAOYSA-N
XLogP5.31
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-3-[4-[4-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
CID 57410856
3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
2,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propanoic acid
CID 79622789
2,2-dimethyl-3-(4-phenylphenoxy)propanehydrazide
CID 79629052
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
CID 146594283
3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 107168426
2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
2,2-dimethyl-3-phenoxypropanoyl chloride
CID 82040727
2,2-dimethyl-3-phenoxypropanehydrazide
CID 79626313
2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
CID 79623125
3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79624226
5-(3-methylbut-2-enyl)-2-phenyl-1H-imidazole
CID 10093854

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid (CID 135265578) is 2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid is CC(C)(COc1ccc(C2=NC=C(c3ncc(CCc4ccccc4)[nH]3)CC2)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid?
The InChIKey is FHWONUVMJPWRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-27(2,26(31)32)18-33-23-13-9-20(10-14-23)24-15-11-21(16-28-24)25-29-17-22(30-25)12-8-19-6-4-3-5-7-19/h3-7,9-10,13-14,16-17H,8,11-12,15,18H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid?
2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid has a molecular weight of 443.55 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-[5-[5-(2-phenylethyl)-1H-imidazol-2-yl]-3,4-dihydropyridin-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 135265578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).