methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate

C33H27F2N3O3 — CID 67118287

About methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate

methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate (PubChem CID 67118287) has the molecular formula C33H27F2N3O3 and a molecular weight of 551.59 g/mol. Its IUPAC name is methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate
• PubChem CID: 67118287
• Molecular Formula: C33H27F2N3O3
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.20
• IUPAC Name: methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate
• SMILES: CCn1cc(-c2ccc(F)cc2F)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(N)c(C(=O)OC)c3)cc2)cc1
• InChI: InChI=1S/C33H27F2N3O3/c1-3-38-20-31(27-15-11-24(34)18-29(27)35)37-32(38)17-6-21-4-7-22(8-5-21)23-9-12-25(13-10-23)41-26-14-16-30(36)28(19-26)33(39)40-2/h4-20H,3,36H2,1-2H3/b17-6+
• InChIKey: ZZEACIKZMOLXPZ-UBKPWBPPSA-N
• XLogP: 7.85
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate?

The IUPAC name of methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate (CID 67118287) is methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate.

What is the SMILES notation for methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate?

The canonical SMILES for methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate is CCn1cc(-c2ccc(F)cc2F)nc1/C=C/c1ccc(-c2ccc(Oc3ccc(N)c(C(=O)OC)c3)cc2)cc1.

What is the InChIKey of methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate?

The InChIKey is ZZEACIKZMOLXPZ-UBKPWBPPSA-N. The full InChI is InChI=1S/C33H27F2N3O3/c1-3-38-20-31(27-15-11-24(34)18-29(27)35)37-32(38)17-6-21-4-7-22(8-5-21)23-9-12-25(13-10-23)41-26-14-16-30(36)28(19-26)33(39)40-2/h4-20H,3,36H2,1-2H3/b17-6+.

What are the key properties of methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate?

methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate has a molecular weight of 551.59 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-amino-5-[4-[4-[(E)-2-[4-(2,4-difluorophenyl)-1-ethylimidazol-2-yl]ethenyl]phenyl]phenoxy]benzoate is sourced from PubChem (CID 67118287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).