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

C38H38FN3O4 — CID 58817976

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

methyl 4-[[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate (PubChem CID 58817976) has the molecular formula C38H38FN3O4 and a molecular weight of 619.74 g/mol. Its IUPAC name is methyl 4-[[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
• PubChem CID: 58817976
• Molecular Formula: C38H38FN3O4
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.28
• IUPAC Name: methyl 4-[[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
• SMILES: CCCCn1c(-c2ccccc2)nc(-c2cccc(F)c2)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C38H38FN3O4/c1-3-4-19-42-33(36(31-11-8-12-32(39)23-31)40-37(42)29-9-6-5-7-10-29)26-41(24-27-13-16-30(17-14-27)38(43)44-2)25-28-15-18-34-35(22-28)46-21-20-45-34/h5-18,22-23H,3-4,19-21,24-26H2,1-2H3
• InChIKey: IDKAYCQNIOSDAR-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 65.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate (CID 58817976) is methyl 4-[[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-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-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate is CCCCn1c(-c2ccccc2)nc(-c2cccc(F)c2)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2c(c1)OCCO2.

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

The InChIKey is IDKAYCQNIOSDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN3O4/c1-3-4-19-42-33(36(31-11-8-12-32(39)23-31)40-37(42)29-9-6-5-7-10-29)26-41(24-27-13-16-30(17-14-27)38(43)44-2)25-28-15-18-34-35(22-28)46-21-20-45-34/h5-18,22-23H,3-4,19-21,24-26H2,1-2H3.

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

methyl 4-[[[3-butyl-5-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate has a molecular weight of 619.74 g/mol, XLogP of 7.92, 12 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-(3-fluorophenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 58817976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).