methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate

C24H27N3O3 — CID 67975301

IUPACmethyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C4CCC4)[nH]3)cn2)cc1
InChIInChI=1S/C24H27N3O3/c1-24(2,23(28)29-3)15-30-19-10-7-17(8-11-19)20-12-9-18(13-25-20)22-26-14-21(27-22)16-5-4-6-16/h7-14,16H,4-6,15H2,1-3H3,(H,26,27)
InChIKeyLQOVNSYCTAVJRM-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.98
Rot. Bonds7

About methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate

methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (PubChem CID 67975301) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
PubChem CID67975301
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namemethyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C4CCC4)[nH]3)cn2)cc1
InChIInChI=1S/C24H27N3O3/c1-24(2,23(28)29-3)15-30-19-10-7-17(8-11-19)20-12-9-18(13-25-20)22-26-14-21(27-22)16-5-4-6-16/h7-14,16H,4-6,15H2,1-3H3,(H,26,27)
InChIKeyLQOVNSYCTAVJRM-UHFFFAOYSA-N
XLogP4.98
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (CID 67975301) is methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C4CCC4)[nH]3)cn2)cc1.
What is the InChIKey of methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The InChIKey is LQOVNSYCTAVJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-24(2,23(28)29-3)15-30-19-10-7-17(8-11-19)20-12-9-18(13-25-20)22-26-14-21(27-22)16-5-4-6-16/h7-14,16H,4-6,15H2,1-3H3,(H,26,27).
What are the key properties of methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate has a molecular weight of 405.50 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-(5-cyclobutyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 67975301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).