ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate

C25H28F2N2O2 — CID 25190480

IUPACethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1c(C)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C25H28F2N2O2/c1-3-31-23(30)8-6-4-5-7-17-29-18(2)28-24(19-9-13-21(26)14-10-19)25(29)20-11-15-22(27)16-12-20/h9-16H,3-8,17H2,1-2H3
InChIKeyBZNKOJZOSNRABX-UHFFFAOYSA-N
MW426.51 g/mol
LogP6.32
Rot. Bonds10

About ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate

ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate (PubChem CID 25190480) has the molecular formula C25H28F2N2O2 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate
PubChem CID25190480
Molecular FormulaC25H28F2N2O2
Molecular Weight426.51 g/mol
Exact Mass426.21
IUPAC Nameethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1c(C)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C25H28F2N2O2/c1-3-31-23(30)8-6-4-5-7-17-29-18(2)28-24(19-9-13-21(26)14-10-19)25(29)20-11-15-22(27)16-12-20/h9-16H,3-8,17H2,1-2H3
InChIKeyBZNKOJZOSNRABX-UHFFFAOYSA-N
XLogP6.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate?
The IUPAC name of ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate (CID 25190480) is ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate is CCOC(=O)CCCCCCn1c(C)nc(-c2ccc(F)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate?
The InChIKey is BZNKOJZOSNRABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N2O2/c1-3-31-23(30)8-6-4-5-7-17-29-18(2)28-24(19-9-13-21(26)14-10-19)25(29)20-11-15-22(27)16-12-20/h9-16H,3-8,17H2,1-2H3.
What are the key properties of ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate?
ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate has a molecular weight of 426.51 g/mol, XLogP of 6.32, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4,5-bis(4-fluorophenyl)-2-methylimidazol-1-yl]heptanoate is sourced from PubChem (CID 25190480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).