(E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one

C37H35N3O2 — CID 118917114

About (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one

(E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one (PubChem CID 118917114) has the molecular formula C37H35N3O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one
• PubChem CID: 118917114
• Molecular Formula: C37H35N3O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.27
• IUPAC Name: (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)C2CCCCC2)c(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cn1
• InChI: InChI=1S/C37H35N3O2/c1-42-36-24-29(22-23-35(41)28-14-6-2-7-15-28)33(25-38-36)34-26-40(27-39-34)37(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h3-5,8-13,16-28H,2,6-7,14-15H2,1H3/b23-22+
• InChIKey: VXAVYBVNDQBJHC-GHVJWSGMSA-N
• XLogP: 7.96
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one?

The IUPAC name of (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one (CID 118917114) is (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one is COc1cc(/C=C/C(=O)C2CCCCC2)c(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cn1.

What is the InChIKey of (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one?

The InChIKey is VXAVYBVNDQBJHC-GHVJWSGMSA-N. The full InChI is InChI=1S/C37H35N3O2/c1-42-36-24-29(22-23-35(41)28-14-6-2-7-15-28)33(25-38-36)34-26-40(27-39-34)37(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h3-5,8-13,16-28H,2,6-7,14-15H2,1H3/b23-22+.

What are the key properties of (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one?

(E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one has a molecular weight of 553.71 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-cyclohexyl-3-[2-methoxy-5-(1-tritylimidazol-4-yl)-4-pyridinyl]prop-2-en-1-one is sourced from PubChem (CID 118917114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).