methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate

C17H22N2O2 — CID 147807943

IUPACmethyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate
SMILESCOC(=O)CC(C)(C)CCc1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H22N2O2/c1-17(2,11-15(20)21-3)10-9-14-12-18-16(19-14)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,19)
InChIKeyHMULDMOKQDANNL-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.60
Rot. Bonds6

About methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate

methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate (PubChem CID 147807943) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate
PubChem CID147807943
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namemethyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate
SMILESCOC(=O)CC(C)(C)CCc1cnc(-c2ccccc2)[nH]1
InChIInChI=1S/C17H22N2O2/c1-17(2,11-15(20)21-3)10-9-14-12-18-16(19-14)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,19)
InChIKeyHMULDMOKQDANNL-UHFFFAOYSA-N
XLogP3.60
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate?
The IUPAC name of methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate (CID 147807943) is methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate.
What is the SMILES notation for methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate?
The canonical SMILES for methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate is COC(=O)CC(C)(C)CCc1cnc(-c2ccccc2)[nH]1.
What is the InChIKey of methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate?
The InChIKey is HMULDMOKQDANNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-17(2,11-15(20)21-3)10-9-14-12-18-16(19-14)13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,19).
What are the key properties of methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate?
methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate has a molecular weight of 286.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-5-(2-phenyl-1H-imidazol-5-yl)pentanoate is sourced from PubChem (CID 147807943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).