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

C39H41N3O5 — CID 18438220

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

methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate (PubChem CID 18438220) has the molecular formula C39H41N3O5 and a molecular weight of 631.77 g/mol. Its IUPAC name is methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
• PubChem CID: 18438220
• Molecular Formula: C39H41N3O5
• Molecular Weight: 631.77 g/mol
• Exact Mass: 631.30
• IUPAC Name: methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate
• SMILES: CCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C39H41N3O5/c1-4-5-21-42-34(37(30-16-18-33(44-2)19-17-30)40-38(42)31-9-7-6-8-10-31)27-41(25-28-11-14-32(15-12-28)39(43)45-3)26-29-13-20-35-36(24-29)47-23-22-46-35/h6-20,24H,4-5,21-23,25-27H2,1-3H3
• InChIKey: XGSNRMUIGSLMPQ-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 75.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate (CID 18438220) is methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate is CCCCn1c(-c2ccccc2)nc(-c2ccc(OC)cc2)c1CN(Cc1ccc(C(=O)OC)cc1)Cc1ccc2c(c1)OCCO2.

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

The InChIKey is XGSNRMUIGSLMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O5/c1-4-5-21-42-34(37(30-16-18-33(44-2)19-17-30)40-38(42)31-9-7-6-8-10-31)27-41(25-28-11-14-32(15-12-28)39(43)45-3)26-29-13-20-35-36(24-29)47-23-22-46-35/h6-20,24H,4-5,21-23,25-27H2,1-3H3.

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

methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate has a molecular weight of 631.77 g/mol, XLogP of 7.79, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[3-butyl-5-(4-methoxyphenyl)-2-phenylimidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 18438220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).