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

C31H31ClFN3O4 — CID 18437983

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

4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid (PubChem CID 18437983) has the molecular formula C31H31ClFN3O4 and a molecular weight of 564.06 g/mol. Its IUPAC name is 4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid
• PubChem CID: 18437983
• Molecular Formula: C31H31ClFN3O4
• Molecular Weight: 564.06 g/mol
• Exact Mass: 563.20
• IUPAC Name: 4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid
• SMILES: CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc2c(c1)OCCO2)Cc1ccc(C(=O)O)cc1F
• InChI: InChI=1S/C31H31ClFN3O4/c1-2-3-13-36-26(29(32)34-30(36)22-7-5-4-6-8-22)20-35(19-24-11-10-23(31(37)38)17-25(24)33)18-21-9-12-27-28(16-21)40-15-14-39-27/h4-12,16-17H,2-3,13-15,18-20H2,1H3,(H,37,38)
• InChIKey: XFUOFBAKPFIKPR-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.06
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid (CID 18437983) is 4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid.

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

The canonical SMILES for 4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid is CCCCn1c(-c2ccccc2)nc(Cl)c1CN(Cc1ccc2c(c1)OCCO2)Cc1ccc(C(=O)O)cc1F.

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

The InChIKey is XFUOFBAKPFIKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN3O4/c1-2-3-13-36-26(29(32)34-30(36)22-7-5-4-6-8-22)20-35(19-24-11-10-23(31(37)38)17-25(24)33)18-21-9-12-27-28(16-21)40-15-14-39-27/h4-12,16-17H,2-3,13-15,18-20H2,1H3,(H,37,38).

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

4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid has a molecular weight of 564.06 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3-butyl-5-chloro-2-phenylimidazol-4-yl)methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]-3-fluorobenzoic acid is sourced from PubChem (CID 18437983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).