methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate

C30H27FN2O4 — CID 67757299

About methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate

methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate (PubChem CID 67757299) has the molecular formula C30H27FN2O4 and a molecular weight of 498.55 g/mol. Its IUPAC name is methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate
• PubChem CID: 67757299
• Molecular Formula: C30H27FN2O4
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.20
• IUPAC Name: methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate
• SMILES: COC(=O)C(=O)c1ccc(OC/C=C/c2c(C(C)C)nc(-c3ccccc3)n2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C30H27FN2O4/c1-20(2)27-26(10-7-19-37-25-17-11-21(12-18-25)28(34)30(35)36-3)33(24-15-13-23(31)14-16-24)29(32-27)22-8-5-4-6-9-22/h4-18,20H,19H2,1-3H3/b10-7+
• InChIKey: MDGUDDBPODWYBG-JXMROGBWSA-N
• XLogP: 6.25
• TPSA: 70.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate?

The IUPAC name of methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate (CID 67757299) is methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate?

The canonical SMILES for methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate is COC(=O)C(=O)c1ccc(OC/C=C/c2c(C(C)C)nc(-c3ccccc3)n2-c2ccc(F)cc2)cc1.

What is the InChIKey of methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate?

The InChIKey is MDGUDDBPODWYBG-JXMROGBWSA-N. The full InChI is InChI=1S/C30H27FN2O4/c1-20(2)27-26(10-7-19-37-25-17-11-21(12-18-25)28(34)30(35)36-3)33(24-15-13-23(31)14-16-24)29(32-27)22-8-5-4-6-9-22/h4-18,20H,19H2,1-3H3/b10-7+.

What are the key properties of methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate?

methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate has a molecular weight of 498.55 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(E)-3-[3-(4-fluorophenyl)-2-phenyl-5-propan-2-ylimidazol-4-yl]prop-2-enoxy]phenyl]-2-oxoacetate is sourced from PubChem (CID 67757299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).