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

C39H37N3O — CID 118941666

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

(E)-1-cyclohexyl-3-[6-cyclopropyl-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one (PubChem CID 118941666) has the molecular formula C39H37N3O and a molecular weight of 563.75 g/mol. Its IUPAC name is (E)-1-cyclohexyl-3-[6-cyclopropyl-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-cyclohexyl-3-[6-cyclopropyl-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
• PubChem CID: 118941666
• Molecular Formula: C39H37N3O
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.29
• IUPAC Name: (E)-1-cyclohexyl-3-[6-cyclopropyl-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1nc(C2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1
• InChI: InChI=1S/C39H37N3O/c43-38(30-13-5-1-6-14-30)26-25-36-34(23-24-35(41-36)29-21-22-29)37-27-42(28-40-37)39(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h2-4,7-12,15-20,23-30H,1,5-6,13-14,21-22H2/b26-25+
• InChIKey: OTSMPVUMJHYZRK-OCEACIFDSA-N
• XLogP: 8.83
• TPSA: 47.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-cyclopropyl-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one?

The IUPAC name of (E)-1-cyclohexyl-3-[6-cyclopropyl-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one (CID 118941666) is (E)-1-cyclohexyl-3-[6-cyclopropyl-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-cyclohexyl-3-[6-cyclopropyl-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one is O=C(/C=C/c1nc(C2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCCCC1.

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

The InChIKey is OTSMPVUMJHYZRK-OCEACIFDSA-N. The full InChI is InChI=1S/C39H37N3O/c43-38(30-13-5-1-6-14-30)26-25-36-34(23-24-35(41-36)29-21-22-29)37-27-42(28-40-37)39(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h2-4,7-12,15-20,23-30H,1,5-6,13-14,21-22H2/b26-25+.

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

(E)-1-cyclohexyl-3-[6-cyclopropyl-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one has a molecular weight of 563.75 g/mol, XLogP of 8.83, 9 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-cyclopropyl-3-(1-tritylimidazol-4-yl)-2-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118941666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).