1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one

C20H19ClN2O2 — CID 154338771

IUPAC1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-15-22-12-14-23(15)13-2-3-20(24)16-4-8-18(9-5-16)25-19-10-6-17(21)7-11-19/h4-12,14H,2-3,13H2,1H3
InChIKeyATBSCJPJXTYNFA-UHFFFAOYSA-N
MW354.84 g/mol
LogP5.30
Rot. Bonds7

About 1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one

1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one (PubChem CID 154338771) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one
PubChem CID154338771
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one
SMILESCc1nccn1CCCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H19ClN2O2/c1-15-22-12-14-23(15)13-2-3-20(24)16-4-8-18(9-5-16)25-19-10-6-17(21)7-11-19/h4-12,14H,2-3,13H2,1H3
InChIKeyATBSCJPJXTYNFA-UHFFFAOYSA-N
XLogP5.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.84
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-(4-Methoxyphenyl)-2-oxoethyl)-1-methyl-1H-imidazol-3-ium bromide
CID 2881486
6-Chloro-2-(5-chloro-1-methylimidazol-2-yl)-2,3-dihydrochromen-4-one
CID 657803
{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}(4-methoxy-3,5-dimethylphenyl)methanone
CID 16188932
2-Imidazol-1-yl-1-(4-phenylmethoxyphenyl)ethanone
CID 57775654
2-Imidazol-1-yl-1-[4-[[3-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 118723943
2-[(E)-2-[5-(4-chlorophenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
CID 44567380
2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1,3-dimethylimidazol-1-ium iodide
CID 44567408
3-[[4-(2-Imidazol-1-ylacetyl)phenoxy]methyl]benzonitrile
CID 118723945
2-Imidazol-1-yl-1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 118723946
3-(8-{4-[(2e)-3-(Furan-2-yl)prop-2-enoyl]phenoxy}nonyl)-1-methyl-1h-imidazol-3-ium bromide
CID 132276169
3-(8-{4-[(2e)-3-(Furan-2-yl)prop-2-enoyl]phenoxy}dodecyl)-1-methyl-1h-imidazol-3-ium bromide
CID 132279696
1-[2-(4-Methoxy-phenyl)-2-oxo-ethyl]-3-vinyl-3H-imidazol-1-ium
CID 2881232

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one (CID 154338771) is 1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one is Cc1nccn1CCCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one?
The InChIKey is ATBSCJPJXTYNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c1-15-22-12-14-23(15)13-2-3-20(24)16-4-8-18(9-5-16)25-19-10-6-17(21)7-11-19/h4-12,14H,2-3,13H2,1H3.
What are the key properties of 1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one?
1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one has a molecular weight of 354.84 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenoxy)phenyl]-4-(2-methylimidazol-1-yl)butan-1-one is sourced from PubChem (CID 154338771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).