methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate

C26H32ClN3O4 — CID 118030517

IUPACmethyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Cl)c(CCOC(C)(C)C)[nH]3)cn2)cc1
InChIInChI=1S/C26H32ClN3O4/c1-25(2,3)34-14-13-21-22(27)30-23(29-21)18-9-12-20(28-15-18)17-7-10-19(11-8-17)33-16-26(4,5)24(31)32-6/h7-12,15H,13-14,16H2,1-6H3,(H,29,30)
InChIKeyKUQOTVLWIGITEX-UHFFFAOYSA-N
MW486.01 g/mol
LogP5.73
Rot. Bonds9

About methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate

methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (PubChem CID 118030517) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
PubChem CID118030517
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Namemethyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Cl)c(CCOC(C)(C)C)[nH]3)cn2)cc1
InChIInChI=1S/C26H32ClN3O4/c1-25(2,3)34-14-13-21-22(27)30-23(29-21)18-9-12-20(28-15-18)17-7-10-19(11-8-17)33-16-26(4,5)24(31)32-6/h7-12,15H,13-14,16H2,1-6H3,(H,29,30)
InChIKeyKUQOTVLWIGITEX-UHFFFAOYSA-N
XLogP5.73
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate (CID 118030517) is methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Cl)c(CCOC(C)(C)C)[nH]3)cn2)cc1.
What is the InChIKey of methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
The InChIKey is KUQOTVLWIGITEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-25(2,3)34-14-13-21-22(27)30-23(29-21)18-9-12-20(28-15-18)17-7-10-19(11-8-17)33-16-26(4,5)24(31)32-6/h7-12,15H,13-14,16H2,1-6H3,(H,29,30).
What are the key properties of methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate?
methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate has a molecular weight of 486.01 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[5-[4-chloro-5-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 118030517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).