4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one

C38H36F5N3O5 — CID 160699827

About 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 160699827) has the molecular formula C38H36F5N3O5 and a molecular weight of 709.71 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• PubChem CID: 160699827
• Molecular Formula: C38H36F5N3O5
• Molecular Weight: 709.71 g/mol
• Exact Mass: 709.26
• IUPAC Name: 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
• SMILES: COc1ccc(-c2c(-c3ccc(CO)cc3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)cc1
• InChI: InChI=1S/C38H36F5N3O5/c1-49-28-14-12-27(13-15-28)37-36(26-10-6-24(22-47)7-11-26)45-38(30-31(39)33(41)35(43)34(42)32(30)40)46(37)21-23-4-8-25(9-5-23)29(48)3-2-17-50-19-20-51-18-16-44/h4-15,47H,2-3,16-22,44H2,1H3
• InChIKey: VABNDZNBWGJVON-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 108.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.71
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (CID 160699827) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one.

What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is COc1ccc(-c2c(-c3ccc(CO)cc3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)cc1.

What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

The InChIKey is VABNDZNBWGJVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F5N3O5/c1-49-28-14-12-27(13-15-28)37-36(26-10-6-24(22-47)7-11-26)45-38(30-31(39)33(41)35(43)34(42)32(30)40)46(37)21-23-4-8-25(9-5-23)29(48)3-2-17-50-19-20-51-18-16-44/h4-15,47H,2-3,16-22,44H2,1H3.

What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 709.71 g/mol, XLogP of 7.08, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 160699827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).