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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).