3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

C27H26N3O4- — CID 146047785

IUPAC3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOc1ccc(-c2cnc(-c3ccc(-c4cnc(OCC(C)(C)C(=O)[O-])cc4C)cc3)[nH]2)cc1
InChIInChI=1S/C27H27N3O4/c1-17-13-24(34-16-27(2,3)26(31)32)28-14-22(17)18-5-7-20(8-6-18)25-29-15-23(30-25)19-9-11-21(33-4)12-10-19/h5-15H,16H2,1-4H3,(H,29,30)(H,31,32)/p-1
InChIKeyHBFMSQKPDHQASP-UHFFFAOYSA-M
MW456.52 g/mol
LogP4.28
Rot. Bonds8

About 3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate

3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (PubChem CID 146047785) has the molecular formula C27H26N3O4- and a molecular weight of 456.52 g/mol. Its IUPAC name is 3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
PubChem CID146047785
Molecular FormulaC27H26N3O4-
Molecular Weight456.52 g/mol
Exact Mass456.19
IUPAC Name3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate
SMILESCOc1ccc(-c2cnc(-c3ccc(-c4cnc(OCC(C)(C)C(=O)[O-])cc4C)cc3)[nH]2)cc1
InChIInChI=1S/C27H27N3O4/c1-17-13-24(34-16-27(2,3)26(31)32)28-14-22(17)18-5-7-20(8-6-18)25-29-15-23(30-25)19-9-11-21(33-4)12-10-19/h5-15H,16H2,1-4H3,(H,29,30)(H,31,32)/p-1
InChIKeyHBFMSQKPDHQASP-UHFFFAOYSA-M
XLogP4.28
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-Methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 146659124
5-(4-Methoxyphenyl)-2-phenyl-1H-imidazole
CID 12024852
SB 590885
CID 135564599
5-[2-[4-[2-(Dimethylamino)ethoxy]phenyl]-5-(4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1H-inden-1-one oxime
CID 135398506
(R)-2-amino-2-(4-(4-(4-phenylbutoxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565738
(R)-2-amino-2-(4-(4-(5-phenylpentyloxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565739
7-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179283
3-(4-Cyclopropyloxyphenyl)-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179286
5-Methyl-3,6-bis(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179296
3-[4-[(2-Methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179301
3,6-Bis(4-isopropoxyphenyl)imidazo[1,2-a]pyridine
CID 134179604
Propan-2-yl 4-[3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]benzoate
CID 134179845

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The IUPAC name of 3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate (CID 146047785) is 3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate.
What is the SMILES notation for 3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The canonical SMILES for 3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is COc1ccc(-c2cnc(-c3ccc(-c4cnc(OCC(C)(C)C(=O)[O-])cc4C)cc3)[nH]2)cc1.
What is the InChIKey of 3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
The InChIKey is HBFMSQKPDHQASP-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N3O4/c1-17-13-24(34-16-27(2,3)26(31)32)28-14-22(17)18-5-7-20(8-6-18)25-29-15-23(30-25)19-9-11-21(33-4)12-10-19/h5-15H,16H2,1-4H3,(H,29,30)(H,31,32)/p-1.
What are the key properties of 3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate?
3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate has a molecular weight of 456.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 146047785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).