methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate

C25H28ClN3O4 — CID 19936830

About methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate

methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate (PubChem CID 19936830) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate.

Molecular Properties

• Compound Name: methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate
• PubChem CID: 19936830
• Molecular Formula: C25H28ClN3O4
• Molecular Weight: 469.97 g/mol
• Exact Mass: 469.18
• IUPAC Name: methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate
• SMILES: CCCCc1ncc(C(OC(C)=O)C(C(=O)OC)c2ccncc2)n1Cc1ccccc1Cl
• InChI: InChI=1S/C25H28ClN3O4/c1-4-5-10-22-28-15-21(29(22)16-19-8-6-7-9-20(19)26)24(33-17(2)30)23(25(31)32-3)18-11-13-27-14-12-18/h6-9,11-15,23-24H,4-5,10,16H2,1-3H3
• InChIKey: KAJBSUQVQRARJX-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.97
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate?

The IUPAC name of methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate (CID 19936830) is methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate.

What is the SMILES notation for methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate?

The canonical SMILES for methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate is CCCCc1ncc(C(OC(C)=O)C(C(=O)OC)c2ccncc2)n1Cc1ccccc1Cl.

What is the InChIKey of methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate?

The InChIKey is KAJBSUQVQRARJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-4-5-10-22-28-15-21(29(22)16-19-8-6-7-9-20(19)26)24(33-17(2)30)23(25(31)32-3)18-11-13-27-14-12-18/h6-9,11-15,23-24H,4-5,10,16H2,1-3H3.

What are the key properties of methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate?

methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate has a molecular weight of 469.97 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetyloxy-3-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]-2-pyridin-4-ylpropanoate is sourced from PubChem (CID 19936830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).