methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate

C33H36FN3O4 — CID 91190435

About methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate

methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate (PubChem CID 91190435) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate
• PubChem CID: 91190435
• Molecular Formula: C33H36FN3O4
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.27
• IUPAC Name: methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate
• SMILES: CCCCn1c(-c2ccccc2C)nc(F)c1CC(NCc1ccc(C(=O)OC)cc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H36FN3O4/c1-4-5-16-37-28(31(34)36-32(37)26-9-7-6-8-22(26)2)20-27(25-14-15-29-30(19-25)41-18-17-40-29)35-21-23-10-12-24(13-11-23)33(38)39-3/h6-15,19,27,35H,4-5,16-18,20-21H2,1-3H3
• InChIKey: AVTFBLQWOGGJPU-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate?

The IUPAC name of methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate (CID 91190435) is methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate is CCCCn1c(-c2ccccc2C)nc(F)c1CC(NCc1ccc(C(=O)OC)cc1)c1ccc2c(c1)OCCO2.

What is the InChIKey of methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate?

The InChIKey is AVTFBLQWOGGJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O4/c1-4-5-16-37-28(31(34)36-32(37)26-9-7-6-8-22(26)2)20-27(25-14-15-29-30(19-25)41-18-17-40-29)35-21-23-10-12-24(13-11-23)33(38)39-3/h6-15,19,27,35H,4-5,16-18,20-21H2,1-3H3.

What are the key properties of methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate?

methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate has a molecular weight of 557.67 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[2-[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]benzoate is sourced from PubChem (CID 91190435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).