3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one

C34H27FN2O — CID 175231268

IUPAC3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one
SMILESO=C1CC(CF)C1=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C34H27FN2O/c35-22-26-21-33(38)31(26)20-25-12-10-11-19-30(25)32-23-37(24-36-32)34(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-20,23-24,26H,21-22H2
InChIKeyMDYOTNXAWNAXSB-UHFFFAOYSA-N
MW498.60 g/mol
LogP7.33
Rot. Bonds7

About 3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one

3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one (PubChem CID 175231268) has the molecular formula C34H27FN2O and a molecular weight of 498.60 g/mol. Its IUPAC name is 3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one.

Molecular Properties

Compound Name3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one
PubChem CID175231268
Molecular FormulaC34H27FN2O
Molecular Weight498.60 g/mol
Exact Mass498.21
IUPAC Name3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one
SMILESO=C1CC(CF)C1=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C34H27FN2O/c35-22-26-21-33(38)31(26)20-25-12-10-11-19-30(25)32-23-37(24-36-32)34(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-20,23-24,26H,21-22H2
InChIKeyMDYOTNXAWNAXSB-UHFFFAOYSA-N
XLogP7.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one?
The IUPAC name of 3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one (CID 175231268) is 3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one.
What is the SMILES notation for 3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one?
The canonical SMILES for 3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one is O=C1CC(CF)C1=Cc1ccccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one?
The InChIKey is MDYOTNXAWNAXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN2O/c35-22-26-21-33(38)31(26)20-25-12-10-11-19-30(25)32-23-37(24-36-32)34(27-13-4-1-5-14-27,28-15-6-2-7-16-28)29-17-8-3-9-18-29/h1-20,23-24,26H,21-22H2.
What are the key properties of 3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one?
3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one has a molecular weight of 498.60 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-2-[[2-(1-tritylimidazol-4-yl)phenyl]methylidene]cyclobutan-1-one is sourced from PubChem (CID 175231268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).