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

C36H31FN2O2 — CID 118931137

IUPAC(E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCOCC1
InChIInChI=1S/C36H31FN2O2/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+
InChIKeyBCNICQJPCCQGER-FMQUCBEESA-N
MW542.65 g/mol
LogP7.54
Rot. Bonds8

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

(E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one (PubChem CID 118931137) has the molecular formula C36H31FN2O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is (E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one
PubChem CID118931137
Molecular FormulaC36H31FN2O2
Molecular Weight542.65 g/mol
Exact Mass542.24
IUPAC Name(E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCOCC1
InChIInChI=1S/C36H31FN2O2/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+
InChIKeyBCNICQJPCCQGER-FMQUCBEESA-N
XLogP7.54
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

ethyl (E)-2-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enoate
CID 10574434
(E)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal
CID 11014430
(Z)-3-fluoro-3-(1-tritylimidazol-4-yl)prop-2-enal
CID 11058053
E-2-fluoro-4-(3-oxobut-1-enyl)-1-triphenylmethylimidazole
CID 20432326
4-(3-Acetoxy)propyl-2-fluoro-1-triphenylmethylimidazole
CID 20432337
ethyl (E)-3-(2-fluoro-1-tritylimidazol-4-yl)prop-2-enoate
CID 20432414
Ethyl 3-(2-fluoro-1-tritylimidazol-4-yl)prop-2-enoate
CID 53802670
4-(2-Fluoro-1-tritylimidazol-4-yl)but-3-en-2-one
CID 53898125
3-Fluoro-2-(1-trityl-1H-imidazol-4-yl)benzaldehyde
CID 89052954
2-Fluoro-6-(1-trityl-1H-imidazol-4-yl)benzaldehyde
CID 89989063
4-Fluoro-2-(1-tritylimidazol-4-yl)benzaldehyde
CID 89989088
[2-[3-[3-[2-(4-Fluorophenyl)ethyl]imidazol-4-yl]phenyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 118077721

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one (CID 118931137) is (E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCOCC1.
What is the InChIKey of (E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one?
The InChIKey is BCNICQJPCCQGER-FMQUCBEESA-N. The full InChI is InChI=1S/C36H31FN2O2/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-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one?
(E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one has a molecular weight of 542.65 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-6-(1-tritylimidazol-4-yl)phenyl]-1-(oxan-4-yl)prop-2-en-1-one is sourced from PubChem (CID 118931137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).