1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone

C33H30N2O2 — CID 11225518

IUPAC1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1
InChIInChI=1S/C33H30N2O2/c1-26(36)27-13-11-21-32(23-27)37-22-12-20-31-24-35(25-34-31)33(28-14-5-2-6-15-28,29-16-7-3-8-17-29)30-18-9-4-10-19-30/h2-11,13-19,21,23-25H,12,20,22H2,1H3
InChIKeyIBJINHVNYGOFDM-UHFFFAOYSA-N
MW486.62 g/mol
LogP6.94
Rot. Bonds10

About 1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone

1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone (PubChem CID 11225518) has the molecular formula C33H30N2O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone
PubChem CID11225518
Molecular FormulaC33H30N2O2
Molecular Weight486.62 g/mol
Exact Mass486.23
IUPAC Name1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OCCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1
InChIInChI=1S/C33H30N2O2/c1-26(36)27-13-11-21-32(23-27)37-22-12-20-31-24-35(25-34-31)33(28-14-5-2-6-15-28,29-16-7-3-8-17-29)30-18-9-4-10-19-30/h2-11,13-19,21,23-25H,12,20,22H2,1H3
InChIKeyIBJINHVNYGOFDM-UHFFFAOYSA-N
XLogP6.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1-tritylimidazol-4-yl)methoxy]phenyl]ethanone
CID 154136701
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-(3-henicosoxyphenyl)ethanone
CID 23127401
4-pent-4-ynyl-1-tritylimidazole
CID 51354006
2-phenylethyl 2-(3-acetylphenoxy)acetate
CID 82311984
2-(3-acetylphenoxy)ethyl-diethylazanium
CID 7273681
1-[3-(3,3-difluorobutoxy)phenyl]ethanone
CID 84691840
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone (CID 11225518) is 1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone is CC(=O)c1cccc(OCCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1.
What is the InChIKey of 1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone?
The InChIKey is IBJINHVNYGOFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O2/c1-26(36)27-13-11-21-32(23-27)37-22-12-20-31-24-35(25-34-31)33(28-14-5-2-6-15-28,29-16-7-3-8-17-29)30-18-9-4-10-19-30/h2-11,13-19,21,23-25H,12,20,22H2,1H3.
What are the key properties of 1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone?
1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone has a molecular weight of 486.62 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1-tritylimidazol-4-yl)propoxy]phenyl]ethanone is sourced from PubChem (CID 11225518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).