4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one

C20H20ClN3O2 — CID 118134593

IUPAC4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(Cl)[nH]3)cn2)cc1
InChIInChI=1S/C20H20ClN3O2/c1-13(25)20(2,3)12-26-16-7-4-14(5-8-16)17-9-6-15(10-22-17)19-23-11-18(21)24-19/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyPJGFNRUVPVBORB-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.79
Rot. Bonds6

About 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one

4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one (PubChem CID 118134593) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one
PubChem CID118134593
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one
SMILESCC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(Cl)[nH]3)cn2)cc1
InChIInChI=1S/C20H20ClN3O2/c1-13(25)20(2,3)12-26-16-7-4-14(5-8-16)17-9-6-15(10-22-17)19-23-11-18(21)24-19/h4-11H,12H2,1-3H3,(H,23,24)
InChIKeyPJGFNRUVPVBORB-UHFFFAOYSA-N
XLogP4.79
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

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
4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol
CID 135265714
(Z)-2,2-dimethyl-1-[4-[5-[5-(1H-pyrazol-4-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol
CID 135265563
(Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol
CID 135265668
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-N,2,2-trimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanamide
CID 118134589
methyl 2-ethyl-2-[[4-[5-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]butanoate
CID 67972913
propan-2-yl 3-(4-fluorophenoxy)-2,2-dimethylpropanoate
CID 146593720
2,2-dimethyl-3-[4-[4-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid
CID 57410856
[2-[6-[4-[(4-methoxyphenyl)methoxy]phenyl]-3-pyridinyl]-1H-imidazol-5-yl]methanol
CID 135265594
3-methyl-3-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]oxiran-2-one
CID 88574061
2,2-dimethyl-3-[[4-methyl-5-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoic acid
CID 72945047
3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride
CID 82041206

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one (CID 118134593) is 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one is CC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(Cl)[nH]3)cn2)cc1.
What is the InChIKey of 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one?
The InChIKey is PJGFNRUVPVBORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13(25)20(2,3)12-26-16-7-4-14(5-8-16)17-9-6-15(10-22-17)19-23-11-18(21)24-19/h4-11H,12H2,1-3H3,(H,23,24).
What are the key properties of 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one?
4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 369.85 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(5-chloro-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 118134593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).