(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one

C36H32FN3O — CID 118917120

About (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one

(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one (PubChem CID 118917120) has the molecular formula C36H32FN3O and a molecular weight of 541.67 g/mol. Its IUPAC name is (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
• PubChem CID: 118917120
• Molecular Formula: C36H32FN3O
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.25
• IUPAC Name: (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1
• InChI: InChI=1S/C36H32FN3O/c37-35-24-21-31(32(39-35)22-23-34(41)27-13-5-1-6-14-27)33-25-40(26-38-33)36(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h2-4,7-12,15-27H,1,5-6,13-14H2/b23-22+
• InChIKey: JMPWCVJGHOBKNL-GHVJWSGMSA-N
• XLogP: 8.09
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?

The IUPAC name of (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one (CID 118917120) is (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1nc(F)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1.

What is the InChIKey of (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?

The InChIKey is JMPWCVJGHOBKNL-GHVJWSGMSA-N. The full InChI is InChI=1S/C36H32FN3O/c37-35-24-21-31(32(39-35)22-23-34(41)27-13-5-1-6-14-27)33-25-40(26-38-33)36(28-15-7-2-8-16-28,29-17-9-3-10-18-29)30-19-11-4-12-20-30/h2-4,7-12,15-27H,1,5-6,13-14H2/b23-22+.

What are the key properties of (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?

(E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one has a molecular weight of 541.67 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyclohexyl-3-[6-fluoro-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118917120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).