2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid

C33H36ClN3O4 — CID 91457626

About 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid

2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid (PubChem CID 91457626) has the molecular formula C33H36ClN3O4 and a molecular weight of 574.12 g/mol. Its IUPAC name is 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid
• PubChem CID: 91457626
• Molecular Formula: C33H36ClN3O4
• Molecular Weight: 574.12 g/mol
• Exact Mass: 573.24
• IUPAC Name: 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid
• SMILES: CCCCn1c(-c2ccccc2)nc(Cl)c1CC(NCc1ccc(C(C)C(=O)O)cc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H36ClN3O4/c1-3-4-16-37-28(31(34)36-32(37)25-8-6-5-7-9-25)20-27(26-14-15-29-30(19-26)41-18-17-40-29)35-21-23-10-12-24(13-11-23)22(2)33(38)39/h5-15,19,22,27,35H,3-4,16-18,20-21H2,1-2H3,(H,38,39)
• InChIKey: FSEGLBLJVJJCQP-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.12
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid?

The IUPAC name of 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid (CID 91457626) is 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid?

The canonical SMILES for 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid is CCCCn1c(-c2ccccc2)nc(Cl)c1CC(NCc1ccc(C(C)C(=O)O)cc1)c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid?

The InChIKey is FSEGLBLJVJJCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN3O4/c1-3-4-16-37-28(31(34)36-32(37)25-8-6-5-7-9-25)20-27(26-14-15-29-30(19-26)41-18-17-40-29)35-21-23-10-12-24(13-11-23)22(2)33(38)39/h5-15,19,22,27,35H,3-4,16-18,20-21H2,1-2H3,(H,38,39).

What are the key properties of 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid?

2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 574.12 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[2-(3-butyl-5-chloro-2-phenylimidazol-4-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 91457626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).