2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one

C21H23ClN2O2S — CID 4142676

IUPAC2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
SMILESCc1ccccc1CSC1=NCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O2S/c1-15-6-4-5-7-16(15)14-27-20-23-12-13-24(20)19(25)21(2,3)26-18-10-8-17(22)9-11-18/h4-11H,12-14H2,1-3H3
InChIKeyOEDJWMAATSBBSV-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.94
Rot. Bonds5

About 2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one

2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one (PubChem CID 4142676) has the molecular formula C21H23ClN2O2S and a molecular weight of 402.95 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
PubChem CID4142676
Molecular FormulaC21H23ClN2O2S
Molecular Weight402.95 g/mol
Exact Mass402.12
IUPAC Name2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one
SMILESCc1ccccc1CSC1=NCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O2S/c1-15-6-4-5-7-16(15)14-27-20-23-12-13-24(20)19(25)21(2,3)26-18-10-8-17(22)9-11-18/h4-11H,12-14H2,1-3H3
InChIKeyOEDJWMAATSBBSV-UHFFFAOYSA-N
XLogP4.94
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one (CID 4142676) is 2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one is Cc1ccccc1CSC1=NCCN1C(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one?
The InChIKey is OEDJWMAATSBBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S/c1-15-6-4-5-7-16(15)14-27-20-23-12-13-24(20)19(25)21(2,3)26-18-10-8-17(22)9-11-18/h4-11H,12-14H2,1-3H3.
What are the key properties of 2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one?
2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one has a molecular weight of 402.95 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-2-methyl-1-[2-[(2-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]propan-1-one is sourced from PubChem (CID 4142676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).