(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one

C36H31ClN2O2 — CID 118941687

About (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one

(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one (PubChem CID 118941687) has the molecular formula C36H31ClN2O2 and a molecular weight of 559.11 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one
• PubChem CID: 118941687
• Molecular Formula: C36H31ClN2O2
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.21
• IUPAC Name: (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCOCC1
• InChI: InChI=1S/C36H31ClN2O2/c37-33-18-10-17-32(31(33)19-20-35(40)27-21-23-41-24-22-27)34-25-39(26-38-34)36(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-20,25-27H,21-24H2/b20-19+
• InChIKey: QKSUIXFOWYUHOG-FMQUCBEESA-N
• XLogP: 8.05
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	8.05
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)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one (CID 118941687) is (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one is O=C(/C=C/c1c(Cl)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCOCC1.

What is the InChIKey of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one?

The InChIKey is QKSUIXFOWYUHOG-FMQUCBEESA-N. The full InChI is InChI=1S/C36H31ClN2O2/c37-33-18-10-17-32(31(33)19-20-35(40)27-21-23-41-24-22-27)34-25-39(26-38-34)36(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30/h1-20,25-27H,21-24H2/b20-19+.

What are the key properties of (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one?

(E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one has a molecular weight of 559.11 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-chloro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 118941687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).