3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one

C27H28ClN3O — CID 158596323

About 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one

3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one (PubChem CID 158596323) has the molecular formula C27H28ClN3O and a molecular weight of 445.99 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one
• PubChem CID: 158596323
• Molecular Formula: C27H28ClN3O
• Molecular Weight: 445.99 g/mol
• Exact Mass: 445.19
• IUPAC Name: 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one
• SMILES: Cc1cc(CCC(=O)c2cc(CCC3=NCCN3)cc(-c3cnccc3C)c2)ccc1Cl
• InChI: InChI=1S/C27H28ClN3O/c1-18-9-10-29-17-24(18)22-14-21(5-8-27-30-11-12-31-27)15-23(16-22)26(32)7-4-20-3-6-25(28)19(2)13-20/h3,6,9-10,13-17H,4-5,7-8,11-12H2,1-2H3,(H,30,31)
• InChIKey: HVBOKYUWMTYFIR-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.99
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one?

The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one (CID 158596323) is 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one.

What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one?

The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one is Cc1cc(CCC(=O)c2cc(CCC3=NCCN3)cc(-c3cnccc3C)c2)ccc1Cl.

What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one?

The InChIKey is HVBOKYUWMTYFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O/c1-18-9-10-29-17-24(18)22-14-21(5-8-27-30-11-12-31-27)15-23(16-22)26(32)7-4-20-3-6-25(28)19(2)13-20/h3,6,9-10,13-17H,4-5,7-8,11-12H2,1-2H3,(H,30,31).

What are the key properties of 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one?

3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one has a molecular weight of 445.99 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-methylphenyl)-1-[3-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]-5-(4-methyl-3-pyridinyl)phenyl]propan-1-one is sourced from PubChem (CID 158596323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).