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

C33H36FN3O4 — CID 18438228

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

methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate (PubChem CID 18438228) has the molecular formula C33H36FN3O4 and a molecular weight of 557.67 g/mol. Its IUPAC name is methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
• PubChem CID: 18438228
• Molecular Formula: C33H36FN3O4
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.27
• IUPAC Name: methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
• SMILES: CCCCn1c(-c2ccccc2C)nc(F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H36FN3O4/c1-4-5-16-37-28(31(34)35-32(37)27-9-7-6-8-23(27)2)22-36(20-24-10-13-26(14-11-24)33(38)39-3)21-25-12-15-29-30(19-25)41-18-17-40-29/h6-15,19H,4-5,16-18,20-22H2,1-3H3
• InChIKey: LNQBEMXPQBSZBH-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 65.82 Ų
• 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	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate (CID 18438228) is methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate is CCCCn1c(-c2ccccc2C)nc(F)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2c(c1)OCCO2.

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

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

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

methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate has a molecular weight of 557.67 g/mol, XLogP of 6.56, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[3-butyl-5-fluoro-2-(2-methylphenyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 18438228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).